============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 34 0.840 -0.555 -11.879 15.514 -99.200 -91.000 TYR 41 0.840 -1.775 -6.317 15.150 -99.200 -91.000 TRP 44 1.040 -9.950 5.245 17.045 -99.200 -91.000 TRP6 44 1.020 -12.196 5.438 16.318 -99.200 -91.000 TYR 45 0.840 -5.092 6.285 10.197 -99.200 -91.000 TRP 59 1.040 0.497 -0.420 18.252 -99.200 -91.000 TRP6 59 1.020 0.457 -2.305 16.935 -99.200 -91.000 PHE 61 1.000 -3.228 0.984 24.885 -99.200 -91.000 PHE 71 1.000 -8.202 14.470 19.457 -99.200 -91.000 PHE 80 1.000 -11.059 -2.200 19.076 -99.200 -91.000 TYR 95 0.840 -12.248 13.210 14.830 -99.200 -91.000 TYR 96 0.840 -12.902 8.698 7.367 -99.200 -91.000 TYR 100 0.840 -2.809 -1.636 12.766 -99.200 -91.000 TYR 103 0.840 -2.157 -8.262 3.472 -99.200 -91.000 TRP 105 1.040 -3.782 -3.858 6.315 -99.200 -91.000 TRP6 105 1.020 -1.933 -2.444 6.734 -99.200 -91.000 PHE 107 1.000 -8.687 3.667 5.777 -99.200 -91.000 TYR 144 0.840 10.284 7.164 4.955 -99.200 -91.000 PHE 146 1.000 11.206 4.156 -1.039 -99.200 -91.000 TYR 149 0.840 9.682 3.297 8.188 -99.200 -91.000 PHE 150 1.000 6.087 -3.242 5.023 -99.200 -91.000 TRP 153 1.040 0.371 3.296 -3.604 -99.200 -91.000 TRP6 153 1.020 0.618 5.488 -4.467 -99.200 -91.000 TRP 164 1.040 -4.516 -1.047 2.315 -99.200 -91.000 TRP6 164 1.020 -4.245 -3.294 1.622 -99.200 -91.000 HIS 167 0.900 0.799 -3.696 2.643 -99.200 -91.000 TYR 172 0.840 13.411 -8.654 0.298 -99.200 -91.000 TYR 177 0.840 -1.546 -4.899 -6.626 -99.200 -91.000 PHE 181 1.000 -9.669 0.077 -5.251 -99.200 -91.000 PHE 187 1.000 -0.145 -0.843 -5.053 -99.200 -91.000 PHE 197 1.000 7.567 6.032 -9.753 -99.200 -91.000 TYR 211 0.840 -6.975 7.286 -7.048 -99.200 -91.000 TYR 212 0.840 -5.271 11.423 0.486 -99.200 -91.000 TYR 219 0.840 10.380 -4.952 14.941 -99.200 -91.000 TYR 222 0.840 1.828 -4.893 11.418 -99.200 -91.000 TYR 226 0.840 4.904 10.794 9.893 -99.200 -91.000 TRP 227 1.040 -2.744 9.113 6.082 -99.200 -91.000 TRP6 227 1.020 -4.498 8.247 4.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3bD1 GLN -2 HA 0.04 -0.05 0.22 -0.75 4.36 3.81 3h3bD1 GLN -2 HB2 0.05 -0.08 0.01 -0.04 2.15 2.09 3h3bD1 GLN -2 HB3 0.06 0.18 -0.06 -0.04 2.02 2.16 3h3bD1 GLN -2 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 3h3bD1 GLN -2 HG3 0.07 -0.02 0.00 -0.04 2.39 2.40 3h3bD1 GLN -2 HE21 0.10 -0.07 0.04 -0.04 6.97 6.99 3h3bD1 GLN -2 HE22 0.09 0.12 0.01 -0.04 7.69 7.88 3h3bD1 PRO -1 HA 0.01 -0.01 0.65 -0.51 4.44 4.59 3h3bD1 PRO -1 HB2 0.01 0.08 -0.04 -0.04 2.28 2.28 3h3bD1 PRO -1 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 3h3bD1 PRO -1 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 3h3bD1 PRO -1 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 3h3bD1 PRO -1 HD2 0.03 0.08 0.17 -0.04 3.68 3.91 3h3bD1 PRO -1 HD3 0.02 0.11 0.10 -0.04 3.65 3.84 3h3bD1 ALA 0 H 0.02 0.01 0.10 -0.55 8.40 7.98 3h3bD1 ALA 0 HA 0.04 0.07 0.19 -0.75 4.34 3.88 3h3bD1 ALA 0 HB3 0.03 -0.01 0.09 -0.04 1.41 1.47 3h3bD1 ASP 1 H 0.05 0.03 0.12 -0.55 8.40 8.05 3h3bD1 ASP 1 HA 0.06 0.15 0.42 -0.75 4.63 4.51 3h3bD1 ASP 1 HB2 0.06 -0.07 0.09 -0.04 2.71 2.75 3h3bD1 ASP 1 HB3 0.07 0.06 -0.08 -0.04 2.70 2.71 3h3bD1 ILE 2 H 0.03 0.23 0.09 -0.55 8.25 8.05 3h3bD1 ILE 2 HA 0.01 0.07 0.69 -0.75 4.18 4.20 3h3bD1 ILE 2 HB -0.04 0.02 0.09 -0.04 1.89 1.92 3h3bD1 ILE 2 HG12 -0.02 -0.04 -0.13 -0.04 1.49 1.26 3h3bD1 ILE 2 HG13 -0.01 0.16 -0.11 -0.04 1.21 1.21 3h3bD1 ILE 2 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.65 3h3bD1 ILE 2 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 3h3bD1 VAL 3 H 0.02 0.14 0.18 -0.55 8.24 8.03 3h3bD1 VAL 3 HA 0.05 0.19 0.83 -0.75 4.13 4.44 3h3bD1 VAL 3 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 3h3bD1 VAL 3 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 3h3bD1 VAL 3 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 3h3bD1 LEU 4 H 0.05 0.29 0.08 -0.55 8.37 8.25 3h3bD1 LEU 4 HA 0.02 0.39 0.97 -0.75 4.35 4.97 3h3bD1 LEU 4 HB2 0.02 0.05 -0.17 -0.04 1.64 1.50 3h3bD1 LEU 4 HB3 -0.03 -0.04 -0.17 -0.04 1.64 1.36 3h3bD1 LEU 4 HG -0.05 -0.00 -0.44 -0.04 1.64 1.11 3h3bD1 LEU 4 HD13 -0.16 -0.04 -0.37 -0.04 0.93 0.32 3h3bD1 LEU 4 HD23 -0.10 0.01 -0.23 -0.04 0.89 0.52 3h3bD1 THR 5 H 0.05 0.78 0.27 -0.55 8.28 8.84 3h3bD1 THR 5 HA 0.07 0.11 0.96 -0.75 4.39 4.78 3h3bD1 THR 5 HB 0.06 -0.04 0.14 -0.04 4.32 4.44 3h3bD1 THR 5 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 3h3bD1 GLN 6 H 0.10 0.13 0.24 -0.55 8.47 8.39 3h3bD1 GLN 6 HA 0.14 0.38 1.05 -0.75 4.36 5.18 3h3bD1 GLN 6 HB2 0.14 -0.10 0.10 -0.04 2.15 2.25 3h3bD1 GLN 6 HB3 0.17 0.19 -0.18 -0.04 2.02 2.16 3h3bD1 GLN 6 HG2 0.16 0.14 -0.04 -0.04 2.40 2.62 3h3bD1 GLN 6 HG3 0.12 -0.13 -0.07 -0.04 2.39 2.26 3h3bD1 GLN 6 HE21 0.38 0.46 0.03 -0.04 6.97 7.80 3h3bD1 GLN 6 HE22 0.42 0.11 -0.16 -0.04 7.69 8.02 3h3bD1 THR 7 H 0.12 0.52 0.28 -0.55 8.28 8.65 3h3bD1 THR 7 HA 0.07 0.05 0.70 -0.75 4.39 4.45 3h3bD1 THR 7 HB 0.05 0.02 0.02 -0.04 4.32 4.36 3h3bD1 THR 7 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 3h3bD1 PRO 8 HA 0.04 0.03 0.42 -0.51 4.44 4.42 3h3bD1 PRO 8 HB2 0.03 0.09 -0.02 -0.04 2.28 2.33 3h3bD1 PRO 8 HB3 0.02 0.01 0.12 -0.04 2.02 2.14 3h3bD1 PRO 8 HG2 0.02 0.01 -0.21 -0.04 2.03 1.80 3h3bD1 PRO 8 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 3h3bD1 PRO 8 HD2 0.02 0.06 0.26 -0.04 3.68 3.97 3h3bD1 PRO 8 HD3 0.02 0.17 0.32 -0.04 3.65 4.12 3h3bD1 SER 9 H 0.04 0.08 0.18 -0.55 8.46 8.22 3h3bD1 SER 9 HA 0.06 0.33 0.58 -0.75 4.49 4.71 3h3bD1 SER 9 HB2 0.04 -0.07 0.16 -0.04 3.95 4.03 3h3bD1 SER 9 HB3 0.05 0.06 0.09 -0.04 3.93 4.08 3h3bD1 SER 10 H 0.03 0.11 0.02 -0.55 8.46 8.07 3h3bD1 SER 10 HA 0.03 0.19 0.86 -0.75 4.49 4.81 3h3bD1 SER 10 HB2 0.03 -0.03 -0.09 -0.04 3.95 3.82 3h3bD1 SER 10 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 3h3bD1 LEU 11 H 0.02 0.81 0.19 -0.55 8.37 8.84 3h3bD1 LEU 11 HA 0.01 0.20 0.96 -0.75 4.35 4.76 3h3bD1 LEU 11 HB2 0.00 -0.00 -0.11 -0.04 1.64 1.49 3h3bD1 LEU 11 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 3h3bD1 LEU 11 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 3h3bD1 LEU 11 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 3h3bD1 LEU 11 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3h3bD1 PRO 12 HA 0.01 0.19 0.77 -0.51 4.44 4.90 3h3bD1 PRO 12 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 3h3bD1 PRO 12 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 3h3bD1 PRO 12 HG2 0.00 0.01 0.13 -0.04 2.03 2.12 3h3bD1 PRO 12 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3h3bD1 PRO 12 HD2 0.00 0.11 0.23 -0.04 3.68 3.99 3h3bD1 PRO 12 HD3 0.01 0.14 -0.09 -0.04 3.65 3.67 3h3bD1 VAL 13 H 0.00 0.85 0.36 -0.55 8.24 8.90 3h3bD1 VAL 13 HA -0.01 0.13 0.91 -0.75 4.13 4.40 3h3bD1 VAL 13 HB -0.03 0.04 -0.07 -0.04 2.12 2.03 3h3bD1 VAL 13 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.61 3h3bD1 VAL 13 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.81 3h3bD1 SER 14 H -0.02 0.18 0.15 -0.55 8.46 8.22 3h3bD1 SER 14 HA -0.01 0.04 0.88 -0.75 4.49 4.65 3h3bD1 SER 14 HB2 -0.01 0.10 0.02 -0.04 3.95 4.02 3h3bD1 SER 14 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 3h3bD1 VAL 15 H -0.01 0.11 0.12 -0.55 8.24 7.91 3h3bD1 VAL 15 HA -0.02 0.10 0.30 -0.75 4.13 3.75 3h3bD1 VAL 15 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 3h3bD1 VAL 15 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 3h3bD1 VAL 15 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 3h3bD1 GLY 16 H -0.04 0.33 0.25 -0.55 8.43 8.42 3h3bD1 GLY 16 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.72 3h3bD1 GLY 16 HA3 -0.03 0.13 0.71 -0.51 4.01 4.32 3h3bD1 GLU 17 H -0.04 0.28 -0.01 -0.55 8.60 8.28 3h3bD1 GLU 17 HA -0.04 0.05 0.46 -0.75 4.29 4.01 3h3bD1 GLU 17 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 3h3bD1 GLU 17 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.86 3h3bD1 GLU 17 HG2 -0.04 0.23 0.01 -0.04 2.34 2.49 3h3bD1 GLU 17 HG3 -0.03 -0.04 0.09 -0.04 2.34 2.32 3h3bD1 LYS 18 H -0.05 0.07 0.22 -0.55 8.42 8.11 3h3bD1 LYS 18 HA -0.09 0.42 0.90 -0.75 4.32 4.79 3h3bD1 LYS 18 HB2 -0.06 0.08 0.21 -0.04 1.87 2.06 3h3bD1 LYS 18 HB3 -0.05 -0.12 0.19 -0.04 1.79 1.77 3h3bD1 LYS 18 HG2 -0.08 -0.03 -0.23 -0.04 1.46 1.08 3h3bD1 LYS 18 HG3 -0.08 0.09 0.06 -0.04 1.46 1.49 3h3bD1 LYS 18 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3h3bD1 LYS 18 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 3h3bD1 LYS 18 HE2 -0.06 -0.01 -0.13 -0.04 2.99 2.76 3h3bD1 LYS 18 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 3h3bD1 VAL 19 H -0.13 0.41 0.22 -0.55 8.24 8.20 3h3bD1 VAL 19 HA -0.08 0.19 0.99 -0.75 4.13 4.48 3h3bD1 VAL 19 HB -0.09 0.03 -0.01 -0.04 2.12 2.01 3h3bD1 VAL 19 HG13 -0.08 0.03 -0.27 -0.04 0.97 0.60 3h3bD1 VAL 19 HG23 -0.19 -0.00 -0.13 -0.04 0.95 0.59 3h3bD1 THR 20 H -0.07 0.23 0.12 -0.55 8.28 8.01 3h3bD1 THR 20 HA -0.12 0.27 0.96 -0.75 4.39 4.75 3h3bD1 THR 20 HB -0.04 -0.02 0.10 -0.04 4.32 4.31 3h3bD1 THR 20 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 3h3bD1 MET 21 H -0.16 0.59 0.26 -0.55 8.47 8.61 3h3bD1 MET 21 HA 0.00 0.29 1.07 -0.75 4.52 5.13 3h3bD1 MET 21 HB2 0.06 0.04 -0.04 -0.04 2.15 2.16 3h3bD1 MET 21 HB3 -0.05 0.01 -0.03 -0.04 2.03 1.91 3h3bD1 MET 21 HG2 -0.30 0.17 0.11 -0.04 2.63 2.57 3h3bD1 MET 21 HG3 -0.39 -0.11 0.02 -0.04 2.56 2.03 3h3bD1 MET 21 HE3 -0.27 -0.01 -0.17 -0.04 2.10 1.61 3h3bD1 THR 22 H 0.10 0.60 0.35 -0.55 8.28 8.79 3h3bD1 THR 22 HA 0.24 0.22 1.10 -0.75 4.39 5.19 3h3bD1 THR 22 HB 0.13 0.02 0.05 -0.04 4.32 4.48 3h3bD1 THR 22 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 3h3bD1 CYS 23 H 0.36 0.94 0.38 -0.55 8.50 9.63 3h3bD1 CYS 23 HA 0.16 0.20 0.88 -0.75 4.58 5.07 3h3bD1 CYS 23 HB2 -0.04 -0.01 -0.13 -0.04 2.97 2.75 3h3bD1 CYS 23 HB3 0.11 -0.02 0.03 -0.04 2.97 3.05 3h3bD1 LYS 24 H 0.09 0.73 0.27 -0.55 8.42 8.96 3h3bD1 LYS 24 HA 0.10 0.26 1.06 -0.75 4.32 4.99 3h3bD1 LYS 24 HB2 0.07 -0.01 0.04 -0.04 1.87 1.93 3h3bD1 LYS 24 HB3 0.06 -0.08 0.14 -0.04 1.79 1.86 3h3bD1 LYS 24 HG2 0.04 0.08 -0.11 -0.04 1.46 1.43 3h3bD1 LYS 24 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 3h3bD1 LYS 24 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.62 3h3bD1 LYS 24 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.61 3h3bD1 LYS 24 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 3h3bD1 LYS 24 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 3h3bD1 SER 25 H 0.10 0.69 0.36 -0.55 8.46 9.06 3h3bD1 SER 25 HA 0.03 0.24 0.95 -0.75 4.49 4.95 3h3bD1 SER 25 HB2 0.09 -0.06 -0.01 -0.04 3.95 3.92 3h3bD1 SER 25 HB3 0.12 -0.02 0.21 -0.04 3.93 4.20 3h3bD1 SER 26 H 0.02 0.36 0.29 -0.55 8.46 8.57 3h3bD1 SER 26 HA 0.02 0.09 0.53 -0.75 4.49 4.37 3h3bD1 SER 26 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 3h3bD1 SER 26 HB3 0.02 0.03 0.20 -0.04 3.93 4.14 3h3bD1 GLN 27 H 0.01 0.13 -0.11 -0.55 8.47 7.95 3h3bD1 GLN 27 HA 0.00 0.14 0.67 -0.75 4.36 4.41 3h3bD1 GLN 27 HB2 -0.01 -0.04 -0.09 -0.04 2.15 1.97 3h3bD1 GLN 27 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 3h3bD1 GLN 27 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 3h3bD1 GLN 27 HG3 0.00 -0.01 -0.41 -0.04 2.39 1.94 3h3bD1 GLN 27 HE21 0.01 0.25 -0.20 -0.04 6.97 6.99 3h3bD1 GLN 27 HE22 0.01 -0.05 -0.19 -0.04 7.69 7.42 3h3bD1 THR 28 H -0.00 0.12 0.06 -0.55 8.28 7.91 3h3bD1 THR 28 HA 0.04 0.16 0.31 -0.75 4.39 4.14 3h3bD1 THR 28 HB -0.00 0.02 0.05 -0.04 4.32 4.35 3h3bD1 THR 28 HG23 -0.02 0.03 0.08 -0.04 1.22 1.26 3h3bD1 LEU 29 H 0.12 0.62 0.28 -0.55 8.37 8.84 3h3bD1 LEU 29 HA -0.08 0.21 0.72 -0.75 4.35 4.45 3h3bD1 LEU 29 HB2 0.03 -0.04 -0.00 -0.04 1.64 1.59 3h3bD1 LEU 29 HB3 -0.19 -0.09 0.08 -0.04 1.64 1.41 3h3bD1 LEU 29 HG 0.05 0.21 0.01 -0.04 1.64 1.87 3h3bD1 LEU 29 HD13 -0.31 0.00 -0.16 -0.04 0.93 0.42 3h3bD1 LEU 29 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 3h3bD1 LEU 30 H 0.03 0.07 -0.31 -0.55 8.37 7.61 3h3bD1 LEU 30 HA 0.13 0.31 0.68 -0.75 4.35 4.71 3h3bD1 LEU 30 HB2 0.08 -0.15 -0.00 -0.04 1.64 1.52 3h3bD1 LEU 30 HB3 0.02 0.00 0.01 -0.04 1.64 1.63 3h3bD1 LEU 30 HG 0.06 0.03 -0.38 -0.04 1.64 1.31 3h3bD1 LEU 30 HD13 0.11 0.03 -0.42 -0.04 0.93 0.61 3h3bD1 LEU 30 HD23 0.02 0.00 -0.12 -0.04 0.89 0.76 3h3bD1 TYR 31 H 0.18 0.58 0.23 -0.55 8.29 8.73 3h3bD1 TYR 31 HA -0.15 0.15 0.77 -0.75 4.56 4.58 3h3bD1 TYR 31 HB2 -0.59 0.14 0.10 -0.04 3.06 2.66 3h3bD1 TYR 31 HB3 -0.00 -0.15 0.19 -0.04 2.98 2.98 3h3bD1 TYR 31 HD2 -0.19 -0.07 0.01 -0.04 7.15 6.86 3h3bD1 TYR 31 HE2 -0.07 0.05 0.02 -0.04 6.85 6.81 3h3bD1 SER 32 H -0.32 0.25 0.13 -0.55 8.46 7.97 3h3bD1 SER 32 HA -0.06 0.08 0.20 -0.75 4.49 3.96 3h3bD1 SER 32 HB2 -0.10 0.05 0.02 -0.04 3.95 3.88 3h3bD1 SER 32 HB3 -0.12 0.05 0.08 -0.04 3.93 3.90 3h3bD1 ASN 33 H -0.37 0.04 -0.20 -0.55 8.53 7.44 3h3bD1 ASN 33 HA -0.03 0.12 0.42 -0.75 4.76 4.51 3h3bD1 ASN 33 HB2 0.15 -0.07 0.08 -0.04 2.88 3.00 3h3bD1 ASN 33 HB3 0.12 0.06 -0.03 -0.04 2.79 2.89 3h3bD1 ASN 33 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 3h3bD1 ASN 33 HD22 0.14 0.01 0.00 -0.04 7.74 7.85 3h3bD1 ASN 34 H 0.23 0.06 -0.09 -0.55 8.53 8.18 3h3bD1 ASN 34 HA 0.04 0.26 0.87 -0.75 4.76 5.17 3h3bD1 ASN 34 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 3h3bD1 ASN 34 HB3 0.06 0.00 -0.01 -0.04 2.79 2.81 3h3bD1 ASN 34 HD21 0.15 0.03 -0.01 -0.04 7.03 7.16 3h3bD1 ASN 34 HD22 0.03 0.01 -0.02 -0.04 7.74 7.73 3h3bD1 GLN 35 H 0.07 0.26 -0.19 -0.55 8.47 8.07 3h3bD1 GLN 35 HA 0.06 0.01 0.19 -0.75 4.36 3.87 3h3bD1 GLN 35 HB2 0.03 0.11 -0.21 -0.04 2.15 2.03 3h3bD1 GLN 35 HB3 0.04 -0.05 0.20 -0.04 2.02 2.17 3h3bD1 GLN 35 HG2 0.01 0.19 -0.06 -0.04 2.40 2.50 3h3bD1 GLN 35 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 3h3bD1 GLN 35 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3h3bD1 GLN 35 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3h3bD1 LYS 36 H 0.17 0.05 -0.17 -0.55 8.42 7.91 3h3bD1 LYS 36 HA 0.09 0.23 0.88 -0.75 4.32 4.76 3h3bD1 LYS 36 HB2 0.03 -0.10 -0.00 -0.04 1.87 1.76 3h3bD1 LYS 36 HB3 -0.06 0.04 -0.08 -0.04 1.79 1.65 3h3bD1 LYS 36 HG2 -0.26 0.06 0.01 -0.04 1.46 1.23 3h3bD1 LYS 36 HG3 -0.17 0.18 -0.18 -0.04 1.46 1.25 3h3bD1 LYS 36 HD2 -0.63 -0.06 -0.04 -0.04 1.69 0.92 3h3bD1 LYS 36 HD3 -1.77 -0.02 -0.04 -0.04 1.68 -0.19 3h3bD1 LYS 36 HE2 -0.40 0.06 -0.00 -0.04 2.99 2.60 3h3bD1 LYS 36 HE3 -0.79 -0.06 -0.02 -0.04 2.99 2.08 3h3bD1 ASN 37 H 0.20 0.25 0.10 -0.55 8.53 8.53 3h3bD1 ASN 37 HA 0.21 0.23 0.69 -0.75 4.76 5.13 3h3bD1 ASN 37 HB2 0.26 0.08 -0.04 -0.04 2.88 3.14 3h3bD1 ASN 37 HB3 0.17 0.01 -0.18 -0.04 2.79 2.76 3h3bD1 ASN 37 HD21 0.19 -0.04 0.03 -0.04 7.03 7.18 3h3bD1 ASN 37 HD22 0.30 0.13 0.01 -0.04 7.74 8.14 3h3bD1 TYR 38 H 0.08 0.84 0.23 -0.55 8.29 8.89 3h3bD1 TYR 38 HA -0.76 0.08 0.52 -0.75 4.56 3.64 3h3bD1 TYR 38 HB2 -0.50 0.07 0.15 -0.04 3.06 2.75 3h3bD1 TYR 38 HB3 -1.25 -0.13 -0.11 -0.04 2.98 1.45 3h3bD1 TYR 38 HD2 -0.30 0.17 -0.17 -0.04 7.15 6.81 3h3bD1 TYR 38 HE2 -0.54 -0.04 -0.02 -0.04 6.85 6.21 3h3bD1 LEU 39 H -0.46 0.41 -0.08 -0.55 8.37 7.70 3h3bD1 LEU 39 HA -0.59 0.32 0.98 -0.75 4.35 4.31 3h3bD1 LEU 39 HB2 -0.85 -0.05 -0.33 -0.04 1.64 0.37 3h3bD1 LEU 39 HB3 -0.78 -0.05 -0.13 -0.04 1.64 0.64 3h3bD1 LEU 39 HG -1.59 -0.01 -0.24 -0.04 1.64 -0.23 3h3bD1 LEU 39 HD13 -0.75 0.02 -0.35 -0.04 0.93 -0.19 3h3bD1 LEU 39 HD23 -0.60 0.03 -0.17 -0.04 0.89 0.10 3h3bD1 ALA 40 H -0.36 0.77 0.40 -0.55 8.40 8.66 3h3bD1 ALA 40 HA -0.24 0.22 1.02 -0.75 4.34 4.58 3h3bD1 ALA 40 HB3 -0.26 -0.01 0.03 -0.04 1.41 1.13 3h3bD1 TRP 41 H -0.08 0.75 0.39 -0.55 7.97 8.48 3h3bD1 TRP 41 HA 0.01 0.31 1.07 -0.75 4.62 5.26 3h3bD1 TRP 41 HB2 -0.09 -0.09 0.09 -0.04 3.23 3.11 3h3bD1 TRP 41 HB3 0.03 0.04 -0.08 -0.04 3.23 3.17 3h3bD1 TRP 41 HD1 -0.04 0.01 -0.24 -0.04 7.22 6.91 3h3bD1 TRP 41 HE1 0.05 0.07 -0.22 -0.04 10.20 10.06 3h3bD1 TRP 41 HE3 0.13 0.05 -0.39 -0.04 7.59 7.33 3h3bD1 TRP 41 HZ2 0.10 -0.02 -0.44 -0.04 7.44 7.04 3h3bD1 TRP 41 HZ3 0.09 0.03 -0.31 -0.04 7.13 6.90 3h3bD1 TRP 41 HH2 0.07 0.03 -0.45 -0.04 7.19 6.80 3h3bD1 TYR 42 H 0.45 0.74 0.35 -0.55 8.29 9.28 3h3bD1 TYR 42 HA 0.07 0.28 1.09 -0.75 4.56 5.25 3h3bD1 TYR 42 HB2 0.24 -0.03 0.00 -0.04 3.06 3.23 3h3bD1 TYR 42 HB3 -0.04 0.00 -0.11 -0.04 2.98 2.78 3h3bD1 TYR 42 HD2 0.17 0.03 -0.43 -0.04 7.15 6.88 3h3bD1 TYR 42 HE2 0.12 0.04 -0.24 -0.04 6.85 6.73 3h3bD1 GLN 43 H -0.02 0.65 0.33 -0.55 8.47 8.88 3h3bD1 GLN 43 HA -0.32 0.24 0.96 -0.75 4.36 4.48 3h3bD1 GLN 43 HB2 -0.16 -0.04 -0.08 -0.04 2.15 1.82 3h3bD1 GLN 43 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 3h3bD1 GLN 43 HG2 -0.31 -0.01 -0.36 -0.04 2.40 1.68 3h3bD1 GLN 43 HG3 -0.74 0.02 -0.16 -0.04 2.39 1.46 3h3bD1 GLN 43 HE21 0.10 -0.04 -0.10 -0.04 6.97 6.88 3h3bD1 GLN 43 HE22 0.19 0.02 -0.13 -0.04 7.69 7.74 3h3bD1 GLN 44 H -0.26 0.63 0.20 -0.55 8.47 8.49 3h3bD1 GLN 44 HA -0.20 0.21 0.78 -0.75 4.36 4.40 3h3bD1 GLN 44 HB2 -0.20 -0.07 -0.09 -0.04 2.15 1.75 3h3bD1 GLN 44 HB3 -0.04 -0.04 0.13 -0.04 2.02 2.02 3h3bD1 GLN 44 HG2 -0.08 -0.03 -0.29 -0.04 2.40 1.95 3h3bD1 GLN 44 HG3 -0.18 0.19 -0.23 -0.04 2.39 2.13 3h3bD1 GLN 44 HE21 -0.09 -0.11 -0.05 -0.04 6.97 6.69 3h3bD1 GLN 44 HE22 -0.14 0.36 0.14 -0.04 7.69 8.01 3h3bD1 LYS 45 H -0.13 0.18 -0.10 -0.55 8.42 7.82 3h3bD1 LYS 45 HA -0.09 0.18 0.70 -0.75 4.32 4.36 3h3bD1 LYS 45 HB2 -0.06 -0.04 -0.08 -0.04 1.87 1.65 3h3bD1 LYS 45 HB3 -0.04 0.08 -0.03 -0.04 1.79 1.77 3h3bD1 LYS 45 HG2 -0.04 0.24 -0.04 -0.04 1.46 1.58 3h3bD1 LYS 45 HG3 -0.10 -0.14 -0.15 -0.04 1.46 1.03 3h3bD1 LYS 45 HD2 -0.03 -0.03 -0.58 -0.04 1.69 1.00 3h3bD1 LYS 45 HD3 -0.01 -0.01 -0.29 -0.04 1.68 1.32 3h3bD1 LYS 45 HE2 0.02 0.32 0.16 -0.04 2.99 3.44 3h3bD1 LYS 45 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 3h3bD1 PRO 46 HA -0.01 -0.03 0.40 -0.51 4.44 4.28 3h3bD1 PRO 46 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 3h3bD1 PRO 46 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 3h3bD1 PRO 46 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3h3bD1 PRO 46 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 3h3bD1 PRO 46 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 3h3bD1 PRO 46 HD3 -0.04 0.24 0.30 -0.04 3.65 4.11 3h3bD1 GLY 47 H 0.00 0.08 0.17 -0.55 8.43 8.14 3h3bD1 GLY 47 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 3h3bD1 GLY 47 HA3 0.01 0.04 0.46 -0.51 4.01 4.00 3h3bD1 GLN 48 H -0.01 0.30 -0.03 -0.55 8.47 8.19 3h3bD1 GLN 48 HA 0.02 0.10 0.76 -0.75 4.36 4.49 3h3bD1 GLN 48 HB2 -0.04 0.08 -0.22 -0.04 2.15 1.93 3h3bD1 GLN 48 HB3 -0.04 0.12 -0.02 -0.04 2.02 2.04 3h3bD1 GLN 48 HG2 0.00 -0.04 0.03 -0.04 2.40 2.34 3h3bD1 GLN 48 HG3 -0.00 0.13 -0.35 -0.04 2.39 2.13 3h3bD1 GLN 48 HE21 -0.01 -0.07 -0.15 -0.04 6.97 6.70 3h3bD1 GLN 48 HE22 -0.01 0.21 -0.27 -0.04 7.69 7.58 3h3bD1 SER 49 H 0.02 0.10 0.14 -0.55 8.46 8.17 3h3bD1 SER 49 HA -0.14 0.08 0.69 -0.75 4.49 4.36 3h3bD1 SER 49 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 3h3bD1 SER 49 HB3 0.30 0.02 0.06 -0.04 3.93 4.27 3h3bD1 PRO 50 HA -0.41 0.26 0.49 -0.51 4.44 4.27 3h3bD1 PRO 50 HB2 -2.08 -0.03 -0.17 -0.04 2.28 -0.05 3h3bD1 PRO 50 HB3 -0.65 -0.03 -0.16 -0.04 2.02 1.14 3h3bD1 PRO 50 HG2 -1.87 -0.02 -0.07 -0.04 2.03 0.03 3h3bD1 PRO 50 HG3 -0.72 0.05 -0.03 -0.04 2.03 1.28 3h3bD1 PRO 50 HD2 -1.48 0.06 0.08 -0.04 3.68 2.29 3h3bD1 PRO 50 HD3 -0.86 0.13 0.17 -0.04 3.65 3.06 3h3bD1 LYS 51 H -0.20 0.34 0.29 -0.55 8.42 8.30 3h3bD1 LYS 51 HA -0.02 0.15 0.77 -0.75 4.32 4.47 3h3bD1 LYS 51 HB2 -0.11 0.01 0.04 -0.04 1.87 1.77 3h3bD1 LYS 51 HB3 -0.08 0.04 -0.07 -0.04 1.79 1.65 3h3bD1 LYS 51 HG2 -0.02 -0.03 0.10 -0.04 1.46 1.47 3h3bD1 LYS 51 HG3 -0.05 0.24 -0.05 -0.04 1.46 1.56 3h3bD1 LYS 51 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3h3bD1 LYS 51 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.50 3h3bD1 LYS 51 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 3h3bD1 LYS 51 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 3h3bD1 LEU 52 H 0.06 0.28 0.17 -0.55 8.37 8.34 3h3bD1 LEU 52 HA -0.37 0.10 0.68 -0.75 4.35 4.00 3h3bD1 LEU 52 HB2 0.03 0.16 0.16 -0.04 1.64 1.94 3h3bD1 LEU 52 HB3 -0.13 -0.01 0.18 -0.04 1.64 1.63 3h3bD1 LEU 52 HG -0.21 -0.06 -0.46 -0.04 1.64 0.87 3h3bD1 LEU 52 HD13 -0.48 0.04 -0.18 -0.04 0.93 0.26 3h3bD1 LEU 52 HD23 -0.19 0.00 -0.14 -0.04 0.89 0.53 3h3bD1 LEU 53 H -0.21 0.56 0.40 -0.55 8.37 8.57 3h3bD1 LEU 53 HA -0.18 0.16 0.85 -0.75 4.35 4.43 3h3bD1 LEU 53 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.56 3h3bD1 LEU 53 HB3 -0.26 -0.02 -0.04 -0.04 1.64 1.28 3h3bD1 LEU 53 HG -0.11 0.03 -0.10 -0.04 1.64 1.42 3h3bD1 LEU 53 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.65 3h3bD1 LEU 53 HD23 -0.45 0.01 -0.10 -0.04 0.89 0.31 3h3bD1 ILE 54 H -0.10 0.31 0.26 -0.55 8.25 8.17 3h3bD1 ILE 54 HA -0.05 0.30 0.85 -0.75 4.18 4.53 3h3bD1 ILE 54 HB 0.21 -0.10 -0.10 -0.04 1.89 1.85 3h3bD1 ILE 54 HG12 0.05 0.06 -0.36 -0.04 1.49 1.20 3h3bD1 ILE 54 HG13 -0.01 -0.04 -0.79 -0.04 1.21 0.33 3h3bD1 ILE 54 HG23 0.12 0.01 -0.63 -0.04 0.93 0.40 3h3bD1 ILE 54 HD13 0.03 0.02 -0.29 -0.04 0.88 0.59 3h3bD1 SER 55 H -0.12 0.61 0.19 -0.55 8.46 8.60 3h3bD1 SER 55 HA -0.27 0.17 0.79 -0.75 4.49 4.42 3h3bD1 SER 55 HB2 -0.82 -0.12 0.08 -0.04 3.95 3.05 3h3bD1 SER 55 HB3 -0.44 0.05 -0.06 -0.04 3.93 3.45 3h3bD1 TRP 56 H -0.59 0.12 0.14 -0.55 7.97 7.09 3h3bD1 TRP 56 HA -0.22 0.28 0.54 -0.75 4.62 4.48 3h3bD1 TRP 56 HB2 -0.40 0.05 0.26 -0.04 3.23 3.09 3h3bD1 TRP 56 HB3 -0.30 -0.02 0.29 -0.04 3.23 3.16 3h3bD1 TRP 56 HD1 -0.17 0.04 -0.08 -0.04 7.22 6.97 3h3bD1 TRP 56 HE1 -0.10 0.42 0.17 -0.04 10.20 10.66 3h3bD1 TRP 56 HE3 -0.45 0.12 -0.07 -0.04 7.59 7.15 3h3bD1 TRP 56 HZ2 -0.08 0.11 -0.02 -0.04 7.44 7.41 3h3bD1 TRP 56 HZ3 -2.13 -0.01 -0.14 -0.04 7.13 4.80 3h3bD1 TRP 56 HH2 -0.63 0.02 -0.07 -0.04 7.19 6.46 3h3bD1 ALA 57 H -0.10 0.55 -0.19 -0.55 8.40 8.11 3h3bD1 ALA 57 HA 0.06 -0.01 0.14 -0.75 4.34 3.77 3h3bD1 ALA 57 HB3 0.34 0.05 -0.21 -0.04 1.41 1.54 3h3bD1 PHE 58 H -0.19 0.29 -0.57 -0.55 8.34 7.31 3h3bD1 PHE 58 HA 0.13 0.12 0.98 -0.75 4.62 5.10 3h3bD1 PHE 58 HB2 0.09 0.07 0.17 -0.04 3.15 3.44 3h3bD1 PHE 58 HB3 0.14 -0.04 -0.41 -0.04 3.06 2.71 3h3bD1 PHE 58 HD2 0.10 -0.03 -0.14 -0.04 7.28 7.17 3h3bD1 PHE 58 HE2 0.06 -0.05 0.02 -0.04 7.38 7.37 3h3bD1 PHE 58 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 3h3bD1 THR 59 H -0.19 0.39 0.11 -0.55 8.28 8.04 3h3bD1 THR 59 HA 0.09 0.07 0.72 -0.75 4.39 4.52 3h3bD1 THR 59 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 3h3bD1 THR 59 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 3h3bD1 ARG 60 H 0.10 0.17 0.24 -0.55 8.46 8.41 3h3bD1 ARG 60 HA 0.01 0.15 0.66 -0.75 4.34 4.40 3h3bD1 ARG 60 HB2 0.06 -0.10 0.16 -0.04 1.90 1.97 3h3bD1 ARG 60 HB3 0.03 0.12 0.02 -0.04 1.80 1.93 3h3bD1 ARG 60 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.63 3h3bD1 ARG 60 HG3 0.09 -0.01 0.10 -0.04 1.67 1.80 3h3bD1 ARG 60 HD2 0.10 -0.02 -0.08 -0.04 3.22 3.17 3h3bD1 ARG 60 HD3 0.11 0.22 0.08 -0.04 3.22 3.58 3h3bD1 LYS 61 H -0.05 0.72 0.26 -0.55 8.42 8.80 3h3bD1 LYS 61 HA -0.03 -0.03 0.54 -0.75 4.32 4.06 3h3bD1 LYS 61 HB2 -0.11 -0.06 -0.15 -0.04 1.87 1.51 3h3bD1 LYS 61 HB3 -0.08 0.09 0.00 -0.04 1.79 1.76 3h3bD1 LYS 61 HG2 -0.05 0.05 -0.05 -0.04 1.46 1.37 3h3bD1 LYS 61 HG3 -0.09 -0.10 0.01 -0.04 1.46 1.24 3h3bD1 LYS 61 HD2 -0.18 -0.04 -0.01 -0.04 1.69 1.42 3h3bD1 LYS 61 HD3 -0.13 0.10 -0.01 -0.04 1.68 1.60 3h3bD1 LYS 61 HE2 -0.29 -0.09 -0.03 -0.04 2.99 2.54 3h3bD1 LYS 61 HE3 -0.54 0.01 -0.03 -0.04 2.99 2.39 3h3bD1 SER 62 H 0.01 0.07 0.13 -0.55 8.46 8.12 3h3bD1 SER 62 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 3h3bD1 SER 62 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 3h3bD1 SER 62 HB3 0.03 -0.01 0.16 -0.04 3.93 4.07 3h3bD1 GLY 63 H 0.02 0.10 0.19 -0.55 8.43 8.20 3h3bD1 GLY 63 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 3h3bD1 GLY 63 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 3h3bD1 VAL 64 H 0.00 0.47 -0.06 -0.55 8.24 8.10 3h3bD1 VAL 64 HA -0.03 0.12 0.73 -0.75 4.13 4.19 3h3bD1 VAL 64 HB -0.03 0.06 0.17 -0.04 2.12 2.29 3h3bD1 VAL 64 HG13 -0.17 0.00 -0.06 -0.04 0.97 0.70 3h3bD1 VAL 64 HG23 -0.11 0.00 0.05 -0.04 0.95 0.85 3h3bD1 PRO 65 HA 0.10 -0.00 0.40 -0.51 4.44 4.42 3h3bD1 PRO 65 HB2 0.41 -0.05 0.09 -0.04 2.28 2.69 3h3bD1 PRO 65 HB3 0.13 -0.01 0.10 -0.04 2.02 2.20 3h3bD1 PRO 65 HG2 0.28 0.02 0.07 -0.04 2.03 2.36 3h3bD1 PRO 65 HG3 0.12 0.06 0.10 -0.04 2.03 2.26 3h3bD1 PRO 65 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3h3bD1 PRO 65 HD3 0.05 0.34 0.30 -0.04 3.65 4.29 3h3bD1 ASP 66 H 0.06 0.10 0.19 -0.55 8.40 8.21 3h3bD1 ASP 66 HA 0.08 0.24 0.38 -0.75 4.63 4.58 3h3bD1 ASP 66 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 3h3bD1 ASP 66 HB3 0.04 0.05 0.15 -0.04 2.70 2.90 3h3bD1 ARG 67 H 0.02 -0.00 -0.61 -0.55 8.46 7.32 3h3bD1 ARG 67 HA -0.08 0.11 0.59 -0.75 4.34 4.21 3h3bD1 ARG 67 HB2 -0.22 -0.20 0.12 -0.04 1.90 1.56 3h3bD1 ARG 67 HB3 -0.11 0.01 0.05 -0.04 1.80 1.71 3h3bD1 ARG 67 HG2 -0.12 -0.04 -0.07 -0.04 1.67 1.39 3h3bD1 ARG 67 HG3 -0.75 0.08 -0.25 -0.04 1.67 0.71 3h3bD1 ARG 67 HD2 -0.29 0.04 -0.09 -0.04 3.22 2.84 3h3bD1 ARG 67 HD3 -0.13 0.02 0.01 -0.04 3.22 3.08 3h3bD1 PHE 68 H 0.18 0.44 -0.16 -0.55 8.34 8.24 3h3bD1 PHE 68 HA -0.11 0.22 0.82 -0.75 4.62 4.80 3h3bD1 PHE 68 HB2 -0.03 0.12 0.08 -0.04 3.15 3.27 3h3bD1 PHE 68 HB3 -0.09 -0.04 -0.11 -0.04 3.06 2.78 3h3bD1 PHE 68 HD2 -0.08 0.16 -0.05 -0.04 7.28 7.28 3h3bD1 PHE 68 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 3h3bD1 PHE 68 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.27 3h3bD1 THR 69 H -0.07 0.69 0.31 -0.55 8.28 8.67 3h3bD1 THR 69 HA 0.04 0.20 1.01 -0.75 4.39 4.88 3h3bD1 THR 69 HB -0.05 -0.08 0.10 -0.04 4.32 4.25 3h3bD1 THR 69 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3h3bD1 GLY 70 H 0.09 0.21 0.15 -0.55 8.43 8.33 3h3bD1 GLY 70 HA2 -0.00 0.23 1.02 -0.51 4.01 4.75 3h3bD1 GLY 70 HA3 0.17 0.09 0.40 -0.51 4.01 4.17 3h3bD1 SER 71 H 0.21 0.55 0.40 -0.55 8.46 9.08 3h3bD1 SER 71 HA 0.19 0.16 0.62 -0.75 4.49 4.71 3h3bD1 SER 71 HB2 0.05 -0.11 0.11 -0.04 3.95 3.96 3h3bD1 SER 71 HB3 0.05 0.09 -0.08 -0.04 3.93 3.95 3h3bD1 GLY 72 H 0.08 0.12 0.16 -0.55 8.43 8.23 3h3bD1 GLY 72 HA2 -0.08 -0.01 0.40 -0.51 4.01 3.80 3h3bD1 GLY 72 HA3 -0.11 0.26 1.06 -0.51 4.01 4.71 3h3bD1 SER 73 H -0.50 0.43 0.23 -0.55 8.46 8.07 3h3bD1 SER 73 HA 0.01 0.05 0.46 -0.75 4.49 4.26 3h3bD1 SER 73 HB2 0.00 0.12 -0.30 -0.04 3.95 3.73 3h3bD1 SER 73 HB3 -0.06 -0.03 -0.05 -0.04 3.93 3.75 3h3bD1 GLY 74 H 0.12 0.16 -0.01 -0.55 8.43 8.15 3h3bD1 GLY 74 HA2 0.05 -0.07 0.37 -0.51 4.01 3.86 3h3bD1 GLY 74 HA3 -0.05 0.14 0.53 -0.51 4.01 4.12 3h3bD1 THR 75 H -0.14 0.24 0.28 -0.55 8.28 8.11 3h3bD1 THR 75 HA 0.12 0.23 0.91 -0.75 4.39 4.89 3h3bD1 THR 75 HB 0.02 0.21 0.08 -0.04 4.32 4.59 3h3bD1 THR 75 HG23 0.01 -0.01 -0.39 -0.04 1.22 0.79 3h3bD1 ASP 76 H -0.35 0.16 0.10 -0.55 8.40 7.76 3h3bD1 ASP 76 HA -0.03 0.28 1.03 -0.75 4.63 5.16 3h3bD1 ASP 76 HB2 -0.15 -0.03 0.17 -0.04 2.71 2.66 3h3bD1 ASP 76 HB3 -0.06 0.05 -0.01 -0.04 2.70 2.63 3h3bD1 PHE 77 H 0.20 0.55 0.32 -0.55 8.34 8.85 3h3bD1 PHE 77 HA 0.14 0.22 1.06 -0.75 4.62 5.29 3h3bD1 PHE 77 HB2 0.12 -0.00 0.01 -0.04 3.15 3.23 3h3bD1 PHE 77 HB3 0.31 0.11 -0.02 -0.04 3.06 3.41 3h3bD1 PHE 77 HD2 0.07 0.22 -0.35 -0.04 7.28 7.18 3h3bD1 PHE 77 HE2 0.02 0.10 -0.43 -0.04 7.38 7.03 3h3bD1 PHE 77 HZ 0.00 -0.16 -0.30 -0.04 7.32 6.82 3h3bD1 THR 78 H 0.33 0.62 0.28 -0.55 8.28 8.96 3h3bD1 THR 78 HA 0.25 0.24 1.11 -0.75 4.39 5.23 3h3bD1 THR 78 HB 0.01 0.06 -0.08 -0.04 4.32 4.27 3h3bD1 THR 78 HG23 0.07 -0.02 -0.29 -0.04 1.22 0.94 3h3bD1 LEU 79 H -0.32 0.75 0.33 -0.55 8.37 8.58 3h3bD1 LEU 79 HA -0.49 0.31 0.95 -0.75 4.35 4.38 3h3bD1 LEU 79 HB2 -2.77 -0.04 -0.07 -0.04 1.64 -1.28 3h3bD1 LEU 79 HB3 -1.20 -0.02 0.08 -0.04 1.64 0.46 3h3bD1 LEU 79 HG -0.49 0.01 -0.33 -0.04 1.64 0.80 3h3bD1 LEU 79 HD13 -0.46 0.01 -0.21 -0.04 0.93 0.23 3h3bD1 LEU 79 HD23 -0.52 -0.02 -0.17 -0.04 0.89 0.14 3h3bD1 THR 80 H -0.21 0.69 0.29 -0.55 8.28 8.50 3h3bD1 THR 80 HA -0.19 0.35 1.10 -0.75 4.39 4.90 3h3bD1 THR 80 HB -0.10 -0.04 0.08 -0.04 4.32 4.22 3h3bD1 THR 80 HG23 -0.10 0.00 -0.16 -0.04 1.22 0.92 3h3bD1 ILE 81 H -0.22 0.47 0.25 -0.55 8.25 8.20 3h3bD1 ILE 81 HA -0.38 0.37 0.92 -0.75 4.18 4.34 3h3bD1 ILE 81 HB -0.26 -0.05 -0.01 -0.04 1.89 1.54 3h3bD1 ILE 81 HG12 -0.30 0.05 -0.03 -0.04 1.49 1.16 3h3bD1 ILE 81 HG13 -0.31 0.00 -0.08 -0.04 1.21 0.78 3h3bD1 ILE 81 HG23 -0.62 -0.02 -0.19 -0.04 0.93 0.05 3h3bD1 ILE 81 HD13 -0.44 0.02 -0.29 -0.04 0.88 0.13 3h3bD1 GLY 82 H -0.21 0.50 0.15 -0.55 8.43 8.33 3h3bD1 GLY 82 HA2 -0.10 0.02 0.37 -0.51 4.01 3.80 3h3bD1 GLY 82 HA3 -0.11 -0.01 0.34 -0.51 4.01 3.72 3h3bD1 SER 83 H -0.14 0.09 -0.08 -0.55 8.46 7.78 3h3bD1 SER 83 HA -0.09 0.38 0.41 -0.75 4.49 4.44 3h3bD1 SER 83 HB2 -0.06 0.01 -0.01 -0.04 3.95 3.86 3h3bD1 SER 83 HB3 -0.06 0.06 -0.11 -0.04 3.93 3.77 3h3bD1 VAL 84 H -0.09 0.54 -0.04 -0.55 8.24 8.10 3h3bD1 VAL 84 HA -0.14 -0.02 0.35 -0.75 4.13 3.56 3h3bD1 VAL 84 HB -0.04 0.12 -0.08 -0.04 2.12 2.08 3h3bD1 VAL 84 HG13 -0.12 0.03 -0.06 -0.04 0.97 0.77 3h3bD1 VAL 84 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 3h3bD1 LYS 85 H -0.06 0.09 0.17 -0.55 8.42 8.07 3h3bD1 LYS 85 HA -0.02 0.17 0.69 -0.75 4.32 4.41 3h3bD1 LYS 85 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 3h3bD1 LYS 85 HB3 0.02 -0.21 0.13 -0.04 1.79 1.69 3h3bD1 LYS 85 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 3h3bD1 LYS 85 HG3 -0.00 0.00 0.09 -0.04 1.46 1.50 3h3bD1 LYS 85 HD2 -0.05 0.05 -0.20 -0.04 1.69 1.46 3h3bD1 LYS 85 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 3h3bD1 LYS 85 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3h3bD1 LYS 85 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3h3bD1 ALA 86 H 0.01 0.16 0.15 -0.55 8.40 8.18 3h3bD1 ALA 86 HA 0.01 0.16 0.57 -0.75 4.34 4.32 3h3bD1 ALA 86 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 3h3bD1 GLU 87 H 0.03 0.03 -0.03 -0.55 8.60 8.07 3h3bD1 GLU 87 HA 0.03 0.15 0.40 -0.75 4.29 4.12 3h3bD1 GLU 87 HB2 0.04 0.10 0.05 -0.04 2.09 2.24 3h3bD1 GLU 87 HB3 0.03 -0.02 0.09 -0.04 1.99 2.04 3h3bD1 GLU 87 HG2 0.06 -0.16 -0.09 -0.04 2.34 2.11 3h3bD1 GLU 87 HG3 0.09 0.09 -0.18 -0.04 2.34 2.30 3h3bD1 ASP 88 H 0.06 0.07 -0.82 -0.55 8.40 7.16 3h3bD1 ASP 88 HA 0.21 0.12 0.28 -0.75 4.63 4.48 3h3bD1 ASP 88 HB2 0.05 0.18 -0.05 -0.04 2.71 2.85 3h3bD1 ASP 88 HB3 0.17 0.02 0.03 -0.04 2.70 2.88 3h3bD1 LEU 89 H 0.05 0.26 -0.52 -0.55 8.37 7.62 3h3bD1 LEU 89 HA 0.07 0.03 0.49 -0.75 4.35 4.19 3h3bD1 LEU 89 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 3h3bD1 LEU 89 HB3 0.02 -0.00 0.18 -0.04 1.64 1.79 3h3bD1 LEU 89 HG 0.01 0.06 -0.07 -0.04 1.64 1.60 3h3bD1 LEU 89 HD13 0.02 0.01 0.07 -0.04 0.93 0.99 3h3bD1 LEU 89 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 3h3bD1 ALA 90 H 0.08 0.23 0.39 -0.55 8.40 8.56 3h3bD1 ALA 90 HA -0.09 0.10 0.59 -0.75 4.34 4.19 3h3bD1 ALA 90 HB3 -0.34 0.02 -0.34 -0.04 1.41 0.71 3h3bD1 VAL 91 H -0.20 0.58 0.25 -0.55 8.24 8.31 3h3bD1 VAL 91 HA -0.10 0.25 1.00 -0.75 4.13 4.52 3h3bD1 VAL 91 HB -0.18 -0.01 0.09 -0.04 2.12 1.98 3h3bD1 VAL 91 HG13 -0.41 -0.00 -0.21 -0.04 0.97 0.31 3h3bD1 VAL 91 HG23 -0.04 0.00 -0.05 -0.04 0.95 0.83 3h3bD1 TYR 92 H 0.02 0.65 0.28 -0.55 8.29 8.69 3h3bD1 TYR 92 HA 0.02 0.34 1.05 -0.75 4.56 5.21 3h3bD1 TYR 92 HB2 0.04 0.00 0.12 -0.04 3.06 3.18 3h3bD1 TYR 92 HB3 0.17 -0.03 -0.08 -0.04 2.98 3.00 3h3bD1 TYR 92 HD2 0.01 0.08 -0.12 -0.04 7.15 7.08 3h3bD1 TYR 92 HE2 0.07 0.03 -0.08 -0.04 6.85 6.83 3h3bD1 TYR 93 H 0.36 0.70 0.34 -0.55 8.29 9.14 3h3bD1 TYR 93 HA 0.25 0.06 0.96 -0.75 4.56 5.08 3h3bD1 TYR 93 HB2 0.30 -0.04 0.06 -0.04 3.06 3.34 3h3bD1 TYR 93 HB3 0.36 0.07 -0.03 -0.04 2.98 3.33 3h3bD1 TYR 93 HD2 0.06 0.04 -0.17 -0.04 7.15 7.05 3h3bD1 TYR 93 HE2 -0.03 0.09 -0.21 -0.04 6.85 6.66 3h3bD1 CYS 94 H 0.05 0.07 0.16 -0.55 8.50 8.24 3h3bD1 CYS 94 HA -0.72 0.36 1.01 -0.75 4.58 4.47 3h3bD1 CYS 94 HB2 -1.07 0.03 -0.02 -0.04 2.97 1.87 3h3bD1 CYS 94 HB3 -2.03 0.03 -0.04 -0.04 2.97 0.89 3h3bD1 GLN 95 H -0.44 0.52 0.32 -0.55 8.47 8.33 3h3bD1 GLN 95 HA -0.34 0.25 0.99 -0.75 4.36 4.50 3h3bD1 GLN 95 HB2 -0.22 0.01 -0.37 -0.04 2.15 1.52 3h3bD1 GLN 95 HB3 -0.02 -0.08 -0.06 -0.04 2.02 1.81 3h3bD1 GLN 95 HG2 -1.11 0.26 -0.07 -0.04 2.40 1.44 3h3bD1 GLN 95 HG3 -1.62 -0.04 -0.21 -0.04 2.39 0.48 3h3bD1 GLN 95 HE21 -0.62 -0.08 -0.25 -0.04 6.97 5.97 3h3bD1 GLN 95 HE22 -0.44 -0.05 -0.11 -0.04 7.69 7.05 3h3bD1 GLN 96 H -0.35 0.54 0.31 -0.55 8.47 8.43 3h3bD1 GLN 96 HA -0.52 0.29 1.20 -0.75 4.36 4.57 3h3bD1 GLN 96 HB2 -0.37 -0.04 0.14 -0.04 2.15 1.84 3h3bD1 GLN 96 HB3 -0.32 -0.01 -0.01 -0.04 2.02 1.65 3h3bD1 GLN 96 HG2 -0.16 0.01 -0.04 -0.04 2.40 2.17 3h3bD1 GLN 96 HG3 -0.22 0.06 0.20 -0.04 2.39 2.39 3h3bD1 GLN 96 HE21 -0.07 0.42 0.10 -0.04 6.97 7.37 3h3bD1 GLN 96 HE22 -0.08 0.01 0.17 -0.04 7.69 7.75 3h3bD1 TYR 97 H -1.02 0.53 0.16 -0.55 8.29 7.41 3h3bD1 TYR 97 HA -2.07 0.16 0.70 -0.75 4.56 2.60 3h3bD1 TYR 97 HB2 -1.74 0.04 0.07 -0.04 3.06 1.39 3h3bD1 TYR 97 HB3 -1.96 0.01 -0.12 -0.04 2.98 0.87 3h3bD1 TYR 97 HD2 -0.54 0.04 -0.21 -0.04 7.15 6.41 3h3bD1 TYR 97 HE2 -1.10 0.01 -0.27 -0.04 6.85 5.44 3h3bD1 SER 98 H -0.48 0.09 -0.08 -0.55 8.46 7.45 3h3bD1 SER 98 HA -0.44 0.10 0.61 -0.75 4.49 4.01 3h3bD1 SER 98 HB2 -0.32 -0.03 0.12 -0.04 3.95 3.68 3h3bD1 SER 98 HB3 -0.23 0.03 0.05 -0.04 3.93 3.74 3h3bD1 ASN 99 H -0.18 0.16 -0.03 -0.55 8.53 7.93 3h3bD1 ASN 99 HA -0.13 0.12 0.65 -0.75 4.76 4.65 3h3bD1 ASN 99 HB2 -0.06 -0.08 -0.15 -0.04 2.88 2.55 3h3bD1 ASN 99 HB3 0.00 0.23 -0.14 -0.04 2.79 2.84 3h3bD1 ASN 99 HD21 -0.04 -0.03 -0.07 -0.04 7.03 6.84 3h3bD1 ASN 99 HD22 -0.06 -0.06 -0.21 -0.04 7.74 7.37 3h3bD1 TYR 100 H -0.06 0.12 0.03 -0.55 8.29 7.83 3h3bD1 TYR 100 HA -0.07 -0.08 0.47 -0.75 4.56 4.12 3h3bD1 TYR 100 HB2 0.06 0.04 0.06 -0.04 3.06 3.18 3h3bD1 TYR 100 HB3 0.09 0.03 -0.02 -0.04 2.98 3.04 3h3bD1 TYR 100 HD2 -0.32 -0.02 -0.03 -0.04 7.15 6.73 3h3bD1 TYR 100 HE2 -0.38 0.00 -0.08 -0.04 6.85 6.35 3h3bD1 PRO 101 HA 0.19 -0.06 0.38 -0.51 4.44 4.44 3h3bD1 PRO 101 HB2 0.48 0.23 0.04 -0.04 2.28 2.99 3h3bD1 PRO 101 HB3 0.47 -0.09 0.16 -0.04 2.02 2.52 3h3bD1 PRO 101 HG2 0.20 0.06 0.07 -0.04 2.03 2.32 3h3bD1 PRO 101 HG3 0.23 -0.06 0.13 -0.04 2.03 2.28 3h3bD1 PRO 101 HD2 0.14 0.08 0.40 -0.04 3.68 4.25 3h3bD1 PRO 101 HD3 0.18 0.05 0.12 -0.04 3.65 3.96 3h3bD1 TRP 102 H -1.30 -0.00 0.10 -0.55 7.97 6.21 3h3bD1 TRP 102 HA -0.43 0.18 0.69 -0.75 4.62 4.31 3h3bD1 TRP 102 HB2 -2.32 -0.10 0.08 -0.04 3.23 0.84 3h3bD1 TRP 102 HB3 -0.72 0.09 0.05 -0.04 3.23 2.60 3h3bD1 TRP 102 HD1 -0.57 0.17 -0.43 -0.04 7.22 6.36 3h3bD1 TRP 102 HE1 -0.43 0.02 -0.36 -0.04 10.20 9.39 3h3bD1 TRP 102 HE3 -0.33 -0.01 -0.11 -0.04 7.59 7.10 3h3bD1 TRP 102 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.35 3h3bD1 TRP 102 HZ3 -0.07 -0.03 -0.12 -0.04 7.13 6.87 3h3bD1 TRP 102 HH2 -0.20 0.15 -0.07 -0.04 7.19 7.02 3h3bD1 THR 103 H -0.15 0.28 0.34 -0.55 8.28 8.20 3h3bD1 THR 103 HA 0.23 0.14 1.00 -0.75 4.39 5.00 3h3bD1 THR 103 HB 0.10 0.04 0.14 -0.04 4.32 4.55 3h3bD1 THR 103 HG23 0.13 0.06 -0.15 -0.04 1.22 1.23 3h3bD1 PHE 104 H 0.35 0.23 0.26 -0.55 8.34 8.62 3h3bD1 PHE 104 HA 0.02 0.16 1.09 -0.75 4.62 5.14 3h3bD1 PHE 104 HB2 0.03 0.20 0.16 -0.04 3.15 3.50 3h3bD1 PHE 104 HB3 0.00 0.08 0.13 -0.04 3.06 3.24 3h3bD1 PHE 104 HD2 0.07 -0.02 -0.16 -0.04 7.28 7.14 3h3bD1 PHE 104 HE2 0.08 -0.04 -0.28 -0.04 7.38 7.10 3h3bD1 PHE 104 HZ 0.09 -0.03 -0.25 -0.04 7.32 7.09 3h3bD1 GLY 105 H 0.18 0.66 0.33 -0.55 8.43 9.05 3h3bD1 GLY 105 HA2 0.12 0.30 0.77 -0.51 4.01 4.69 3h3bD1 GLY 105 HA3 0.13 -0.12 0.36 -0.51 4.01 3.86 3h3bD1 GLY 106 H 0.15 0.09 0.27 -0.55 8.43 8.40 3h3bD1 GLY 106 HA2 0.18 0.05 0.44 -0.51 4.01 4.17 3h3bD1 GLY 106 HA3 0.14 0.01 0.43 -0.51 4.01 4.08 3h3bD1 GLY 107 H 0.21 -0.14 -0.22 -0.55 8.43 7.73 3h3bD1 GLY 107 HA2 -0.07 0.14 0.30 -0.51 4.01 3.87 3h3bD1 GLY 107 HA3 -0.07 0.16 0.54 -0.51 4.01 4.14 3h3bD1 THR 108 H -0.03 0.43 0.24 -0.55 8.28 8.37 3h3bD1 THR 108 HA 0.05 0.40 0.84 -0.75 4.39 4.92 3h3bD1 THR 108 HB 0.13 -0.10 0.10 -0.04 4.32 4.41 3h3bD1 THR 108 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.94 3h3bD1 ARG 109 H 0.03 0.56 0.20 -0.55 8.46 8.70 3h3bD1 ARG 109 HA 0.03 0.23 1.05 -0.75 4.34 4.89 3h3bD1 ARG 109 HB2 0.00 0.03 0.05 -0.04 1.90 1.94 3h3bD1 ARG 109 HB3 0.02 -0.08 0.12 -0.04 1.80 1.81 3h3bD1 ARG 109 HG2 0.02 0.05 -0.27 -0.04 1.67 1.42 3h3bD1 ARG 109 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 3h3bD1 ARG 109 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 3h3bD1 ARG 109 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 3h3bD1 LEU 110 H 0.10 0.61 0.32 -0.55 8.37 8.86 3h3bD1 LEU 110 HA 0.04 0.30 0.95 -0.75 4.35 4.88 3h3bD1 LEU 110 HB2 0.15 -0.03 0.26 -0.04 1.64 1.97 3h3bD1 LEU 110 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 3h3bD1 LEU 110 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 3h3bD1 LEU 110 HD13 0.03 0.02 -0.07 -0.04 0.93 0.86 3h3bD1 LEU 110 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 3h3bD1 GLU 111 H 0.02 0.45 0.15 -0.55 8.60 8.67 3h3bD1 GLU 111 HA 0.02 0.14 0.87 -0.75 4.29 4.56 3h3bD1 GLU 111 HB2 0.01 0.04 -0.09 -0.04 2.09 2.00 3h3bD1 GLU 111 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 3h3bD1 GLU 111 HG2 0.02 0.06 -0.21 -0.04 2.34 2.16 3h3bD1 GLU 111 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.06 3h3bD1 ILE 112 H 0.01 0.14 0.14 -0.55 8.25 7.99 3h3bD1 ILE 112 HA 0.01 0.21 0.58 -0.75 4.18 4.21 3h3bD1 ILE 112 HB 0.01 0.03 0.03 -0.04 1.89 1.91 3h3bD1 ILE 112 HG12 0.01 -0.07 0.19 -0.04 1.49 1.58 3h3bD1 ILE 112 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 3h3bD1 ILE 112 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 3h3bD1 ILE 112 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 3h3bD1 LYS 113 H -0.00 0.60 0.25 -0.55 8.42 8.72 3h3bD1 LYS 113 HA 0.00 0.20 0.60 -0.75 4.32 4.37 3h3bD1 LYS 113 HB2 -0.00 -0.03 -0.33 -0.04 1.87 1.47 3h3bD1 LYS 113 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 3h3bD1 LYS 113 HG2 0.00 0.02 -0.13 -0.04 1.46 1.30 3h3bD1 LYS 113 HG3 0.00 0.02 -0.33 -0.04 1.46 1.11 3h3bD1 LYS 113 HD2 -0.00 0.08 -0.35 -0.04 1.69 1.38 3h3bD1 LYS 113 HD3 -0.01 -0.12 -0.37 -0.04 1.68 1.15 3h3bD1 LYS 113 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 3h3bD1 LYS 113 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.88 3h3bD1 SER 134 HA 0.00 0.02 0.10 -0.75 4.49 3.86 3h3bD1 SER 134 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 3h3bD1 SER 134 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 3h3bD1 GLU 135 H -0.03 0.07 0.07 -0.55 8.60 8.16 3h3bD1 GLU 135 HA -0.03 0.03 0.65 -0.75 4.29 4.18 3h3bD1 GLU 135 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 3h3bD1 GLU 135 HB3 -0.05 0.01 0.13 -0.04 1.99 2.04 3h3bD1 GLU 135 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 3h3bD1 GLU 135 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 3h3bD1 VAL 136 H -0.20 0.03 0.00 -0.55 8.24 7.52 3h3bD1 VAL 136 HA -0.07 0.14 0.58 -0.75 4.13 4.03 3h3bD1 VAL 136 HB -1.26 0.01 0.09 -0.04 2.12 0.91 3h3bD1 VAL 136 HG13 -0.60 -0.02 -0.16 -0.04 0.97 0.15 3h3bD1 VAL 136 HG23 -0.29 -0.01 -0.01 -0.04 0.95 0.60 3h3bD1 GLN 137 H -0.00 0.54 0.35 -0.55 8.47 8.81 3h3bD1 GLN 137 HA -0.02 0.12 0.68 -0.75 4.36 4.39 3h3bD1 GLN 137 HB2 -0.02 0.00 0.01 -0.04 2.15 2.10 3h3bD1 GLN 137 HB3 -0.00 -0.08 -0.11 -0.04 2.02 1.79 3h3bD1 GLN 137 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.34 3h3bD1 GLN 137 HG3 -0.03 0.33 -0.51 -0.04 2.39 2.14 3h3bD1 GLN 137 HE21 0.01 -0.10 -0.00 -0.04 6.97 6.84 3h3bD1 GLN 137 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3h3bD1 LEU 138 H 0.04 0.27 0.04 -0.55 8.37 8.17 3h3bD1 LEU 138 HA 0.01 0.31 0.89 -0.75 4.35 4.81 3h3bD1 LEU 138 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 3h3bD1 LEU 138 HB3 -0.04 -0.06 -0.10 -0.04 1.64 1.40 3h3bD1 LEU 138 HG 0.02 -0.03 -0.33 -0.04 1.64 1.26 3h3bD1 LEU 138 HD13 -0.12 -0.00 -0.25 -0.04 0.93 0.52 3h3bD1 LEU 138 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 3h3bD1 GLN 139 H -0.02 0.91 0.25 -0.55 8.47 9.07 3h3bD1 GLN 139 HA 0.02 0.08 0.88 -0.75 4.36 4.59 3h3bD1 GLN 139 HB2 -0.02 0.07 0.06 -0.04 2.15 2.22 3h3bD1 GLN 139 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.01 3h3bD1 GLN 139 HG2 0.01 0.02 0.02 -0.04 2.40 2.40 3h3bD1 GLN 139 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.32 3h3bD1 GLN 139 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 3h3bD1 GLN 139 HE22 0.02 -0.03 0.07 -0.04 7.69 7.71 3h3bD1 GLN 140 H 0.03 0.13 0.25 -0.55 8.47 8.33 3h3bD1 GLN 140 HA 0.03 0.27 0.84 -0.75 4.36 4.75 3h3bD1 GLN 140 HB2 0.04 0.04 0.03 -0.04 2.15 2.23 3h3bD1 GLN 140 HB3 0.08 0.11 0.06 -0.04 2.02 2.22 3h3bD1 GLN 140 HG2 0.02 0.06 -0.02 -0.04 2.40 2.43 3h3bD1 GLN 140 HG3 0.03 -0.06 -0.00 -0.04 2.39 2.31 3h3bD1 GLN 140 HE21 0.08 0.51 0.19 -0.04 6.97 7.71 3h3bD1 GLN 140 HE22 0.14 0.11 -0.06 -0.04 7.69 7.83 3h3bD1 SER 141 H 0.06 0.25 0.30 -0.55 8.46 8.53 3h3bD1 SER 141 HA 0.03 0.04 0.56 -0.75 4.49 4.37 3h3bD1 SER 141 HB2 0.05 0.03 0.17 -0.04 3.95 4.15 3h3bD1 SER 141 HB3 0.06 -0.04 0.20 -0.04 3.93 4.10 3h3bD1 GLY 142 H 0.03 0.01 0.17 -0.55 8.43 8.09 3h3bD1 GLY 142 HA2 0.02 0.10 0.33 -0.51 4.01 3.96 3h3bD1 GLY 142 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 3h3bD1 PRO 143 HA 0.03 0.16 0.57 -0.51 4.44 4.68 3h3bD1 PRO 143 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 3h3bD1 PRO 143 HB3 0.02 -0.02 0.16 -0.04 2.02 2.14 3h3bD1 PRO 143 HG2 0.02 0.00 0.10 -0.04 2.03 2.10 3h3bD1 PRO 143 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 3h3bD1 PRO 143 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 3h3bD1 PRO 143 HD3 0.02 0.16 0.23 -0.04 3.65 4.01 3h3bD1 GLU 144 H 0.03 0.86 0.44 -0.55 8.60 9.39 3h3bD1 GLU 144 HA 0.02 0.13 0.95 -0.75 4.29 4.63 3h3bD1 GLU 144 HB2 0.03 -0.03 0.18 -0.04 2.09 2.22 3h3bD1 GLU 144 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 3h3bD1 GLU 144 HG2 0.02 0.17 -0.24 -0.04 2.34 2.25 3h3bD1 GLU 144 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 3h3bD1 VAL 145 H 0.01 0.23 0.10 -0.55 8.24 8.03 3h3bD1 VAL 145 HA 0.02 0.29 0.90 -0.75 4.13 4.58 3h3bD1 VAL 145 HB 0.01 -0.02 0.16 -0.04 2.12 2.22 3h3bD1 VAL 145 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3h3bD1 VAL 145 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 3h3bD1 VAL 146 H 0.01 0.70 0.23 -0.55 8.24 8.63 3h3bD1 VAL 146 HA 0.00 0.19 0.90 -0.75 4.13 4.46 3h3bD1 VAL 146 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 3h3bD1 VAL 146 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.77 3h3bD1 VAL 146 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 3h3bD1 LYS 147 H -0.00 0.16 0.13 -0.55 8.42 8.16 3h3bD1 LYS 147 HA 0.00 0.02 0.85 -0.75 4.32 4.43 3h3bD1 LYS 147 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 3h3bD1 LYS 147 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.74 3h3bD1 LYS 147 HG2 -0.01 -0.07 0.10 -0.04 1.46 1.44 3h3bD1 LYS 147 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.40 3h3bD1 LYS 147 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 3h3bD1 LYS 147 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3h3bD1 LYS 147 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3h3bD1 LYS 147 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 3h3bD1 THR 148 H 0.00 0.18 0.09 -0.55 8.28 8.00 3h3bD1 THR 148 HA -0.00 0.24 0.37 -0.75 4.39 4.24 3h3bD1 THR 148 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 3h3bD1 THR 148 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 3h3bD1 GLY 149 H -0.01 0.75 0.19 -0.55 8.43 8.81 3h3bD1 GLY 149 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 3h3bD1 GLY 149 HA3 -0.01 0.10 0.61 -0.51 4.01 4.19 3h3bD1 ALA 150 H -0.01 0.40 -0.38 -0.55 8.40 7.86 3h3bD1 ALA 150 HA -0.02 0.08 0.47 -0.75 4.34 4.11 3h3bD1 ALA 150 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 3h3bD1 SER 151 H -0.03 0.14 0.22 -0.55 8.46 8.24 3h3bD1 SER 151 HA -0.05 0.33 1.05 -0.75 4.49 5.06 3h3bD1 SER 151 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.89 3h3bD1 SER 151 HB3 -0.06 0.03 -0.06 -0.04 3.93 3.80 3h3bD1 VAL 152 H -0.08 0.73 0.32 -0.55 8.24 8.66 3h3bD1 VAL 152 HA -0.05 0.11 0.70 -0.75 4.13 4.14 3h3bD1 VAL 152 HB -0.04 -0.01 -0.19 -0.04 2.12 1.83 3h3bD1 VAL 152 HG13 -0.12 0.02 -0.09 -0.04 0.97 0.74 3h3bD1 VAL 152 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3h3bD1 LYS 153 H -0.04 0.21 0.10 -0.55 8.42 8.14 3h3bD1 LYS 153 HA -0.07 0.28 1.04 -0.75 4.32 4.81 3h3bD1 LYS 153 HB2 -0.06 -0.01 -0.09 -0.04 1.87 1.67 3h3bD1 LYS 153 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.77 3h3bD1 LYS 153 HG2 0.15 0.03 -0.50 -0.04 1.46 1.10 3h3bD1 LYS 153 HG3 0.01 -0.01 -0.18 -0.04 1.46 1.25 3h3bD1 LYS 153 HD2 -0.10 -0.01 -0.10 -0.04 1.69 1.44 3h3bD1 LYS 153 HD3 -0.16 -0.02 -0.17 -0.04 1.68 1.30 3h3bD1 LYS 153 HE2 -0.29 -0.00 -0.15 -0.04 2.99 2.51 3h3bD1 LYS 153 HE3 -0.19 0.00 -0.11 -0.04 2.99 2.65 3h3bD1 ILE 154 H -0.10 0.66 0.26 -0.55 8.25 8.53 3h3bD1 ILE 154 HA 0.06 0.14 0.86 -0.75 4.18 4.48 3h3bD1 ILE 154 HB -0.13 -0.03 0.08 -0.04 1.89 1.77 3h3bD1 ILE 154 HG12 0.00 0.07 -0.10 -0.04 1.49 1.42 3h3bD1 ILE 154 HG13 -0.11 -0.08 -0.20 -0.04 1.21 0.78 3h3bD1 ILE 154 HG23 0.24 0.03 -0.08 -0.04 0.93 1.08 3h3bD1 ILE 154 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 3h3bD1 SER 155 H 0.12 0.12 0.24 -0.55 8.46 8.39 3h3bD1 SER 155 HA -0.07 0.30 1.03 -0.75 4.49 5.00 3h3bD1 SER 155 HB2 -0.19 0.01 0.02 -0.04 3.95 3.76 3h3bD1 SER 155 HB3 0.25 0.00 -0.03 -0.04 3.93 4.11 3h3bD1 CYS 156 H -0.23 0.55 0.25 -0.55 8.50 8.52 3h3bD1 CYS 156 HA -0.02 0.16 0.72 -0.75 4.58 4.69 3h3bD1 CYS 156 HB2 -0.00 0.01 -0.20 -0.04 2.97 2.73 3h3bD1 CYS 156 HB3 0.01 -0.03 0.10 -0.04 2.97 3.01 3h3bD1 LYS 157 H -0.06 0.82 0.23 -0.55 8.42 8.86 3h3bD1 LYS 157 HA -0.18 0.14 0.83 -0.75 4.32 4.36 3h3bD1 LYS 157 HB2 -0.09 -0.06 0.09 -0.04 1.87 1.76 3h3bD1 LYS 157 HB3 -0.06 0.03 0.23 -0.04 1.79 1.95 3h3bD1 LYS 157 HG2 -0.07 -0.06 -0.04 -0.04 1.46 1.25 3h3bD1 LYS 157 HG3 -0.11 0.09 -0.26 -0.04 1.46 1.14 3h3bD1 LYS 157 HD2 -0.17 0.13 0.04 -0.04 1.69 1.65 3h3bD1 LYS 157 HD3 -0.09 -0.11 0.01 -0.04 1.68 1.44 3h3bD1 LYS 157 HE2 -0.08 -0.10 -0.01 -0.04 2.99 2.76 3h3bD1 LYS 157 HE3 -0.13 0.11 0.02 -0.04 2.99 2.95 3h3bD1 ALA 158 H -0.22 0.76 0.50 -0.55 8.40 8.89 3h3bD1 ALA 158 HA -0.01 0.28 1.05 -0.75 4.34 4.91 3h3bD1 ALA 158 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.39 3h3bD1 SER 159 H -0.03 0.61 0.43 -0.55 8.46 8.93 3h3bD1 SER 159 HA -0.18 0.06 0.58 -0.75 4.49 4.20 3h3bD1 SER 159 HB2 -0.07 -0.09 0.17 -0.04 3.95 3.93 3h3bD1 SER 159 HB3 -0.09 0.08 0.00 -0.04 3.93 3.88 3h3bD1 GLY 160 H -0.08 0.13 0.15 -0.55 8.43 8.09 3h3bD1 GLY 160 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.73 3h3bD1 GLY 160 HA3 -0.01 0.31 0.16 -0.51 4.01 3.96 3h3bD1 TYR 161 H -0.17 0.20 -0.23 -0.55 8.29 7.54 3h3bD1 TYR 161 HA -0.03 0.10 0.45 -0.75 4.56 4.33 3h3bD1 TYR 161 HB2 -0.14 -0.05 0.02 -0.04 3.06 2.84 3h3bD1 TYR 161 HB3 -0.19 0.13 -0.29 -0.04 2.98 2.59 3h3bD1 TYR 161 HD2 -0.18 0.10 -0.37 -0.04 7.15 6.66 3h3bD1 TYR 161 HE2 -0.11 0.08 -0.16 -0.04 6.85 6.62 3h3bD1 SER 162 H 0.24 0.18 0.04 -0.55 8.46 8.37 3h3bD1 SER 162 HA 0.01 0.10 0.62 -0.75 4.49 4.46 3h3bD1 SER 162 HB2 0.10 0.05 0.08 -0.04 3.95 4.14 3h3bD1 SER 162 HB3 0.20 0.02 0.15 -0.04 3.93 4.25 3h3bD1 PHE 163 H -0.01 0.26 0.18 -0.55 8.34 8.22 3h3bD1 PHE 163 HA -0.25 0.08 0.15 -0.75 4.62 3.85 3h3bD1 PHE 163 HB2 -0.27 0.12 0.14 -0.04 3.15 3.09 3h3bD1 PHE 163 HB3 -0.12 -0.03 0.15 -0.04 3.06 3.03 3h3bD1 PHE 163 HD2 -0.12 0.02 -0.06 -0.04 7.28 7.08 3h3bD1 PHE 163 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.11 3h3bD1 PHE 163 HZ -0.02 0.00 -0.35 -0.04 7.32 6.91 3h3bD1 THR 164 H 0.08 0.09 -0.17 -0.55 8.28 7.72 3h3bD1 THR 164 HA -0.25 0.09 0.14 -0.75 4.39 3.61 3h3bD1 THR 164 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 3h3bD1 THR 164 HG23 0.07 0.03 0.01 -0.04 1.22 1.29 3h3bD1 GLY 165 H 0.08 0.41 -0.52 -0.55 8.43 7.86 3h3bD1 GLY 165 HA2 -0.16 0.08 0.60 -0.51 4.01 4.02 3h3bD1 GLY 165 HA3 -0.07 -0.03 0.28 -0.51 4.01 3.69 3h3bD1 TYR 166 H -0.12 0.30 -0.22 -0.55 8.29 7.70 3h3bD1 TYR 166 HA -0.26 0.16 0.92 -0.75 4.56 4.62 3h3bD1 TYR 166 HB2 0.00 0.04 -0.04 -0.04 3.06 3.02 3h3bD1 TYR 166 HB3 -0.13 0.07 0.16 -0.04 2.98 3.04 3h3bD1 TYR 166 HD2 0.03 0.10 -0.34 -0.04 7.15 6.91 3h3bD1 TYR 166 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.72 3h3bD1 PHE 167 H 0.18 0.74 0.42 -0.55 8.34 9.13 3h3bD1 PHE 167 HA -0.17 0.08 1.07 -0.75 4.62 4.84 3h3bD1 PHE 167 HB2 -0.20 0.00 0.01 -0.04 3.15 2.93 3h3bD1 PHE 167 HB3 -0.36 0.00 -0.05 -0.04 3.06 2.61 3h3bD1 PHE 167 HD2 -0.25 0.11 -0.21 -0.04 7.28 6.89 3h3bD1 PHE 167 HE2 -0.20 -0.01 -0.16 -0.04 7.38 6.97 3h3bD1 PHE 167 HZ -0.17 -0.03 -0.10 -0.04 7.32 6.98 3h3bD1 ILE 168 H -0.05 0.51 0.26 -0.55 8.25 8.42 3h3bD1 ILE 168 HA -0.20 0.27 1.00 -0.75 4.18 4.49 3h3bD1 ILE 168 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 3h3bD1 ILE 168 HG12 -0.13 -0.05 -0.27 -0.04 1.49 0.99 3h3bD1 ILE 168 HG13 0.06 -0.02 -0.11 -0.04 1.21 1.10 3h3bD1 ILE 168 HG23 -0.61 -0.01 -0.16 -0.04 0.93 0.11 3h3bD1 ILE 168 HD13 -0.03 0.04 -0.16 -0.04 0.88 0.69 3h3bD1 ASN 169 H -0.28 0.92 0.30 -0.55 8.53 8.93 3h3bD1 ASN 169 HA -0.19 0.20 1.04 -0.75 4.76 5.06 3h3bD1 ASN 169 HB2 -0.16 -0.02 -0.01 -0.04 2.88 2.65 3h3bD1 ASN 169 HB3 0.14 -0.01 0.00 -0.04 2.79 2.88 3h3bD1 ASN 169 HD21 0.08 -0.02 -0.22 -0.04 7.03 6.84 3h3bD1 ASN 169 HD22 -0.05 0.35 -0.13 -0.04 7.74 7.86 3h3bD1 TRP 170 H -0.32 0.55 0.36 -0.55 7.97 8.02 3h3bD1 TRP 170 HA -0.17 0.40 1.12 -0.75 4.62 5.21 3h3bD1 TRP 170 HB2 -0.38 -0.07 0.06 -0.04 3.23 2.80 3h3bD1 TRP 170 HB3 -0.10 0.02 -0.05 -0.04 3.23 3.05 3h3bD1 TRP 170 HD1 -1.47 0.01 -0.30 -0.04 7.22 5.41 3h3bD1 TRP 170 HE1 -0.37 -0.02 -0.22 -0.04 10.20 9.55 3h3bD1 TRP 170 HE3 -0.00 0.07 -0.22 -0.04 7.59 7.40 3h3bD1 TRP 170 HZ2 -0.08 -0.04 -0.56 -0.04 7.44 6.72 3h3bD1 TRP 170 HZ3 -0.00 -0.00 -0.32 -0.04 7.13 6.76 3h3bD1 TRP 170 HH2 -0.05 0.01 -0.46 -0.04 7.19 6.66 3h3bD1 VAL 171 H 0.16 0.71 0.32 -0.55 8.24 8.88 3h3bD1 VAL 171 HA 0.07 0.27 1.16 -0.75 4.13 4.88 3h3bD1 VAL 171 HB 0.17 -0.05 -0.04 -0.04 2.12 2.17 3h3bD1 VAL 171 HG13 0.09 0.02 -0.29 -0.04 0.97 0.75 3h3bD1 VAL 171 HG23 0.00 -0.02 -0.35 -0.04 0.95 0.55 3h3bD1 LYS 172 H 0.01 0.67 0.37 -0.55 8.42 8.91 3h3bD1 LYS 172 HA -0.21 0.22 0.95 -0.75 4.32 4.54 3h3bD1 LYS 172 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 3h3bD1 LYS 172 HB3 0.02 -0.05 0.13 -0.04 1.79 1.84 3h3bD1 LYS 172 HG2 -0.08 -0.02 -0.27 -0.04 1.46 1.05 3h3bD1 LYS 172 HG3 -0.54 0.04 -0.10 -0.04 1.46 0.82 3h3bD1 LYS 172 HD2 0.40 -0.02 -0.10 -0.04 1.69 1.92 3h3bD1 LYS 172 HD3 0.38 -0.05 -0.09 -0.04 1.68 1.88 3h3bD1 LYS 172 HE2 0.08 -0.03 -0.14 -0.04 2.99 2.86 3h3bD1 LYS 172 HE3 0.06 0.07 -0.26 -0.04 2.99 2.81 3h3bD1 LYS 173 H -0.16 0.61 0.24 -0.55 8.42 8.55 3h3bD1 LYS 173 HA -0.05 0.18 0.89 -0.75 4.32 4.58 3h3bD1 LYS 173 HB2 0.10 -0.03 -0.21 -0.04 1.87 1.68 3h3bD1 LYS 173 HB3 0.22 -0.00 0.06 -0.04 1.79 2.02 3h3bD1 LYS 173 HG2 0.05 -0.02 -0.14 -0.04 1.46 1.31 3h3bD1 LYS 173 HG3 0.00 -0.02 -0.40 -0.04 1.46 1.01 3h3bD1 LYS 173 HD2 -0.18 0.08 -0.11 -0.04 1.69 1.43 3h3bD1 LYS 173 HD3 -0.29 -0.07 -0.09 -0.04 1.68 1.19 3h3bD1 LYS 173 HE2 -0.20 -0.00 -0.04 -0.04 2.99 2.70 3h3bD1 LYS 173 HE3 -0.03 -0.08 -0.09 -0.04 2.99 2.74 3h3bD1 ASN 174 H -0.02 0.28 0.04 -0.55 8.53 8.29 3h3bD1 ASN 174 HA -0.02 0.09 0.88 -0.75 4.76 4.96 3h3bD1 ASN 174 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 3h3bD1 ASN 174 HB3 0.01 0.05 0.00 -0.04 2.79 2.82 3h3bD1 ASN 174 HD21 -0.01 0.48 0.18 -0.04 7.03 7.64 3h3bD1 ASN 174 HD22 -0.01 -0.11 0.14 -0.04 7.74 7.71 3h3bD1 SER 175 H 0.01 0.12 0.10 -0.55 8.46 8.14 3h3bD1 SER 175 HA 0.03 0.07 0.43 -0.75 4.49 4.27 3h3bD1 SER 175 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 3h3bD1 SER 175 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 3h3bD1 GLY 176 H 0.06 0.15 0.18 -0.55 8.43 8.27 3h3bD1 GLY 176 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 3h3bD1 GLY 176 HA3 0.04 0.09 0.67 -0.51 4.01 4.30 3h3bD1 LYS 177 H 0.05 0.35 -0.04 -0.55 8.42 8.24 3h3bD1 LYS 177 HA 0.07 0.13 0.91 -0.75 4.32 4.69 3h3bD1 LYS 177 HB2 0.03 0.07 -0.04 -0.04 1.87 1.89 3h3bD1 LYS 177 HB3 0.04 0.04 0.05 -0.04 1.79 1.87 3h3bD1 LYS 177 HG2 0.05 -0.00 -0.06 -0.04 1.46 1.40 3h3bD1 LYS 177 HG3 0.04 0.00 -0.47 -0.04 1.46 0.99 3h3bD1 LYS 177 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 3h3bD1 LYS 177 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.64 3h3bD1 LYS 177 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 3h3bD1 LYS 177 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 3h3bD1 SER 178 H 0.08 0.04 0.15 -0.55 8.46 8.18 3h3bD1 SER 178 HA -0.03 0.12 0.51 -0.75 4.49 4.34 3h3bD1 SER 178 HB2 0.07 -0.07 -0.05 -0.04 3.95 3.86 3h3bD1 SER 178 HB3 0.10 0.19 -0.01 -0.04 3.93 4.17 3h3bD1 PRO 179 HA -0.26 0.23 0.71 -0.51 4.44 4.61 3h3bD1 PRO 179 HB2 -1.95 -0.07 -0.13 -0.04 2.28 0.09 3h3bD1 PRO 179 HB3 -0.59 0.01 -0.04 -0.04 2.02 1.37 3h3bD1 PRO 179 HG2 -1.23 -0.02 -0.03 -0.04 2.03 0.71 3h3bD1 PRO 179 HG3 -0.94 0.06 -0.00 -0.04 2.03 1.11 3h3bD1 PRO 179 HD2 -0.61 0.06 0.17 -0.04 3.68 3.26 3h3bD1 PRO 179 HD3 -1.30 0.16 0.18 -0.04 3.65 2.65 3h3bD1 GLU 180 H -0.05 0.71 0.35 -0.55 8.60 9.07 3h3bD1 GLU 180 HA 0.26 0.15 0.94 -0.75 4.29 4.88 3h3bD1 GLU 180 HB2 0.18 -0.06 0.12 -0.04 2.09 2.29 3h3bD1 GLU 180 HB3 0.39 0.01 -0.05 -0.04 1.99 2.30 3h3bD1 GLU 180 HG2 0.20 0.03 -0.10 -0.04 2.34 2.43 3h3bD1 GLU 180 HG3 0.12 0.14 -0.13 -0.04 2.34 2.43 3h3bD1 TRP 181 H 0.59 0.23 0.09 -0.55 7.97 8.34 3h3bD1 TRP 181 HA 0.16 0.10 0.70 -0.75 4.62 4.83 3h3bD1 TRP 181 HB2 0.39 -0.01 -0.05 -0.04 3.23 3.52 3h3bD1 TRP 181 HB3 0.25 0.18 0.19 -0.04 3.23 3.81 3h3bD1 TRP 181 HD1 0.17 0.02 -0.12 -0.04 7.22 7.25 3h3bD1 TRP 181 HE1 -0.33 0.01 -0.16 -0.04 10.20 9.68 3h3bD1 TRP 181 HE3 0.12 0.10 -0.03 -0.04 7.59 7.74 3h3bD1 TRP 181 HZ2 -1.57 0.04 -0.17 -0.04 7.44 5.70 3h3bD1 TRP 181 HZ3 -0.06 0.02 -0.16 -0.04 7.13 6.89 3h3bD1 TRP 181 HH2 -0.73 0.03 -0.13 -0.04 7.19 6.32 3h3bD1 ILE 182 H -0.23 0.78 0.47 -0.55 8.25 8.72 3h3bD1 ILE 182 HA -0.51 0.03 0.63 -0.75 4.18 3.58 3h3bD1 ILE 182 HB -0.08 0.06 0.08 -0.04 1.89 1.91 3h3bD1 ILE 182 HG12 -1.38 -0.01 -0.08 -0.04 1.49 -0.03 3h3bD1 ILE 182 HG13 -0.51 0.02 -0.09 -0.04 1.21 0.58 3h3bD1 ILE 182 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 3h3bD1 ILE 182 HD13 0.11 -0.01 -0.33 -0.04 0.88 0.61 3h3bD1 GLY 183 H -0.93 0.31 0.28 -0.55 8.43 7.55 3h3bD1 GLY 183 HA2 -2.79 -0.03 0.28 -0.51 4.01 0.96 3h3bD1 GLY 183 HA3 -0.53 0.23 0.71 -0.51 4.01 3.91 3h3bD1 HIS 184 H -0.50 0.40 0.33 -0.55 8.41 8.10 3h3bD1 HIS 184 HA -0.41 0.25 0.55 -0.75 4.63 4.27 3h3bD1 HIS 184 HB2 -0.10 0.03 -0.13 -0.04 3.26 3.02 3h3bD1 HIS 184 HB3 -0.08 -0.03 -0.01 -0.04 3.20 3.04 3h3bD1 HIS 184 HD2 -0.04 -0.00 -0.37 -0.04 6.97 6.51 3h3bD1 HIS 184 HE1 -0.37 0.03 -0.12 -0.04 7.75 7.24 3h3bD1 ILE 185 H -0.03 0.56 0.25 -0.55 8.25 8.48 3h3bD1 ILE 185 HA 0.14 0.46 0.91 -0.75 4.18 4.94 3h3bD1 ILE 185 HB 0.18 -0.01 -0.21 -0.04 1.89 1.81 3h3bD1 ILE 185 HG12 0.09 0.07 -0.42 -0.04 1.49 1.19 3h3bD1 ILE 185 HG13 0.12 0.03 -0.52 -0.04 1.21 0.80 3h3bD1 ILE 185 HG23 0.06 0.02 -0.11 -0.04 0.93 0.85 3h3bD1 ILE 185 HD13 0.19 -0.00 -0.33 -0.04 0.88 0.70 3h3bD1 SER 186 H 0.13 0.58 0.19 -0.55 8.46 8.82 3h3bD1 SER 186 HA -0.11 0.16 0.75 -0.75 4.49 4.54 3h3bD1 SER 186 HB2 0.20 0.15 0.11 -0.04 3.95 4.37 3h3bD1 SER 186 HB3 0.12 -0.21 0.22 -0.04 3.93 4.01 3h3bD1 SER 187 H -0.36 0.55 0.31 -0.55 8.46 8.42 3h3bD1 SER 187 HA -0.16 0.03 0.22 -0.75 4.49 3.83 3h3bD1 SER 187 HB2 -0.55 0.18 0.11 -0.04 3.95 3.65 3h3bD1 SER 187 HB3 -1.24 -0.10 -0.11 -0.04 3.93 2.44 3h3bD1 SER 188 H -0.16 0.01 -0.25 -0.55 8.46 7.52 3h3bD1 SER 188 HA -0.09 0.18 0.88 -0.75 4.49 4.71 3h3bD1 SER 188 HB2 -0.16 -0.02 0.03 -0.04 3.95 3.77 3h3bD1 SER 188 HB3 -0.11 0.10 0.13 -0.04 3.93 4.01 3h3bD1 TYR 189 H 0.10 -0.02 -0.05 -0.55 8.29 7.76 3h3bD1 TYR 189 HA 0.00 0.26 0.80 -0.75 4.56 4.87 3h3bD1 TYR 189 HB2 -0.01 -0.06 0.09 -0.04 3.06 3.04 3h3bD1 TYR 189 HB3 0.02 0.03 0.11 -0.04 2.98 3.10 3h3bD1 TYR 189 HD2 -0.02 -0.02 -0.01 -0.04 7.15 7.06 3h3bD1 TYR 189 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 3h3bD1 ALA 190 H 0.05 0.29 -0.23 -0.55 8.40 7.96 3h3bD1 ALA 190 HA 0.09 0.10 0.22 -0.75 4.34 3.99 3h3bD1 ALA 190 HB3 0.08 0.04 0.00 -0.04 1.41 1.48 3h3bD1 THR 191 H 0.12 -0.07 -0.26 -0.55 8.28 7.53 3h3bD1 THR 191 HA 0.09 0.17 0.67 -0.75 4.39 4.57 3h3bD1 THR 191 HB 0.12 -0.13 0.08 -0.04 4.32 4.36 3h3bD1 THR 191 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 3h3bD1 SER 192 H 0.05 0.22 0.24 -0.55 8.46 8.42 3h3bD1 SER 192 HA 0.03 0.30 0.95 -0.75 4.49 5.02 3h3bD1 SER 192 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 3h3bD1 SER 192 HB3 -0.58 -0.00 -0.07 -0.04 3.93 3.24 3h3bD1 THR 193 H -0.15 0.70 0.36 -0.55 8.28 8.64 3h3bD1 THR 193 HA -0.21 0.16 0.83 -0.75 4.39 4.42 3h3bD1 THR 193 HB -0.48 -0.10 0.12 -0.04 4.32 3.82 3h3bD1 THR 193 HG23 -0.88 0.01 -0.05 -0.04 1.22 0.25 3h3bD1 TYR 194 H -0.03 0.21 0.12 -0.55 8.29 8.04 3h3bD1 TYR 194 HA -0.24 0.21 1.07 -0.75 4.56 4.85 3h3bD1 TYR 194 HB2 -0.11 -0.05 0.01 -0.04 3.06 2.88 3h3bD1 TYR 194 HB3 -0.12 0.11 -0.10 -0.04 2.98 2.82 3h3bD1 TYR 194 HD2 -0.34 0.01 -0.12 -0.04 7.15 6.66 3h3bD1 TYR 194 HE2 -1.00 -0.06 -0.21 -0.04 6.85 5.55 3h3bD1 ASN 195 H -0.07 0.79 0.30 -0.55 8.53 9.01 3h3bD1 ASN 195 HA 0.32 0.01 0.70 -0.75 4.76 5.03 3h3bD1 ASN 195 HB2 0.31 0.20 0.15 -0.04 2.88 3.49 3h3bD1 ASN 195 HB3 0.47 -0.09 0.28 -0.04 2.79 3.40 3h3bD1 ASN 195 HD21 0.40 -0.05 0.09 -0.04 7.03 7.43 3h3bD1 ASN 195 HD22 0.59 0.42 0.20 -0.04 7.74 8.90 3h3bD1 GLN 196 H 0.16 0.21 0.19 -0.55 8.47 8.49 3h3bD1 GLN 196 HA 0.06 0.07 0.34 -0.75 4.36 4.07 3h3bD1 GLN 196 HB2 0.07 0.06 0.15 -0.04 2.15 2.40 3h3bD1 GLN 196 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 3h3bD1 GLN 196 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 3h3bD1 GLN 196 HG3 0.01 0.01 -0.10 -0.04 2.39 2.27 3h3bD1 GLN 196 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 3h3bD1 GLN 196 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.69 3h3bD1 LYS 197 H 0.10 0.06 -0.35 -0.55 8.42 7.68 3h3bD1 LYS 197 HA -0.12 0.08 0.43 -0.75 4.32 3.96 3h3bD1 LYS 197 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 3h3bD1 LYS 197 HB3 -0.29 0.06 -0.04 -0.04 1.79 1.48 3h3bD1 LYS 197 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.30 3h3bD1 LYS 197 HG3 -0.10 0.01 0.01 -0.04 1.46 1.33 3h3bD1 LYS 197 HD2 -1.15 0.01 -0.11 -0.04 1.69 0.40 3h3bD1 LYS 197 HD3 -0.79 0.01 -0.11 -0.04 1.68 0.74 3h3bD1 LYS 197 HE2 -0.17 -0.02 -0.00 -0.04 2.99 2.75 3h3bD1 LYS 197 HE3 -0.14 0.01 -0.03 -0.04 2.99 2.80 3h3bD1 PHE 198 H 0.19 0.59 -0.20 -0.55 8.34 8.36 3h3bD1 PHE 198 HA -0.03 0.18 0.75 -0.75 4.62 4.77 3h3bD1 PHE 198 HB2 0.01 0.15 0.13 -0.04 3.15 3.40 3h3bD1 PHE 198 HB3 -0.03 -0.08 0.12 -0.04 3.06 3.03 3h3bD1 PHE 198 HD2 0.07 0.01 -0.01 -0.04 7.28 7.30 3h3bD1 PHE 198 HE2 0.13 0.03 -0.11 -0.04 7.38 7.38 3h3bD1 PHE 198 HZ 0.09 0.02 -0.09 -0.04 7.32 7.30 3h3bD1 LYS 199 H 0.00 0.27 -0.25 -0.55 8.42 7.90 3h3bD1 LYS 199 HA -0.24 0.02 0.27 -0.75 4.32 3.62 3h3bD1 LYS 199 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 3h3bD1 LYS 199 HB3 -0.08 -0.00 0.07 -0.04 1.79 1.74 3h3bD1 LYS 199 HG2 -0.06 -0.01 -0.02 -0.04 1.46 1.32 3h3bD1 LYS 199 HG3 -0.18 0.02 -0.03 -0.04 1.46 1.23 3h3bD1 LYS 199 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 3h3bD1 LYS 199 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 3h3bD1 LYS 199 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3h3bD1 LYS 199 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 3h3bD1 ASN 200 H -0.11 0.14 -0.22 -0.55 8.53 7.80 3h3bD1 ASN 200 HA -0.19 0.26 0.91 -0.75 4.76 4.99 3h3bD1 ASN 200 HB2 -0.09 0.00 0.16 -0.04 2.88 2.91 3h3bD1 ASN 200 HB3 -0.10 -0.02 0.01 -0.04 2.79 2.63 3h3bD1 ASN 200 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.91 3h3bD1 ASN 200 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 3h3bD1 LYS 201 H -0.12 0.48 -0.32 -0.55 8.42 7.91 3h3bD1 LYS 201 HA -0.07 0.20 0.87 -0.75 4.32 4.57 3h3bD1 LYS 201 HB2 -0.01 -0.02 -0.04 -0.04 1.87 1.76 3h3bD1 LYS 201 HB3 0.11 0.02 0.12 -0.04 1.79 2.00 3h3bD1 LYS 201 HG2 0.16 -0.03 -0.04 -0.04 1.46 1.51 3h3bD1 LYS 201 HG3 0.06 -0.04 -0.16 -0.04 1.46 1.28 3h3bD1 LYS 201 HD2 0.02 -0.10 -0.06 -0.04 1.69 1.50 3h3bD1 LYS 201 HD3 -0.03 0.13 0.16 -0.04 1.68 1.90 3h3bD1 LYS 201 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3h3bD1 LYS 201 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 3h3bD1 ALA 202 H -0.19 0.44 0.18 -0.55 8.40 8.28 3h3bD1 ALA 202 HA -0.20 0.39 1.01 -0.75 4.34 4.78 3h3bD1 ALA 202 HB3 -0.17 -0.02 -0.06 -0.04 1.41 1.11 3h3bD1 ALA 203 H -0.25 0.37 0.25 -0.55 8.40 8.22 3h3bD1 ALA 203 HA -0.30 0.11 0.61 -0.75 4.34 4.00 3h3bD1 ALA 203 HB3 -0.15 0.02 -0.03 -0.04 1.41 1.20 3h3bD1 PHE 204 H 0.02 0.19 0.08 -0.55 8.34 8.08 3h3bD1 PHE 204 HA -0.09 0.32 0.97 -0.75 4.62 5.06 3h3bD1 PHE 204 HB2 -0.00 -0.03 -0.04 -0.04 3.15 3.04 3h3bD1 PHE 204 HB3 0.08 0.05 -0.06 -0.04 3.06 3.09 3h3bD1 PHE 204 HD2 -0.43 0.06 -0.25 -0.04 7.28 6.63 3h3bD1 PHE 204 HE2 -0.55 0.03 -0.19 -0.04 7.38 6.63 3h3bD1 PHE 204 HZ -0.24 -0.06 -0.35 -0.04 7.32 6.64 3h3bD1 THR 205 H 0.25 0.47 0.26 -0.55 8.28 8.71 3h3bD1 THR 205 HA 0.17 0.18 0.65 -0.75 4.39 4.64 3h3bD1 THR 205 HB 0.11 0.02 0.03 -0.04 4.32 4.44 3h3bD1 THR 205 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 3h3bD1 VAL 206 H 0.18 0.25 0.15 -0.55 8.24 8.28 3h3bD1 VAL 206 HA 0.31 0.22 0.94 -0.75 4.13 4.85 3h3bD1 VAL 206 HB 0.38 0.04 -0.07 -0.04 2.12 2.43 3h3bD1 VAL 206 HG13 0.22 -0.02 -0.18 -0.04 0.97 0.95 3h3bD1 VAL 206 HG23 0.14 -0.00 -0.05 -0.04 0.95 0.99 3h3bD1 ASP 207 H 0.19 0.88 0.26 -0.55 8.40 9.18 3h3bD1 ASP 207 HA 0.11 0.14 0.92 -0.75 4.63 5.05 3h3bD1 ASP 207 HB2 0.30 0.08 0.02 -0.04 2.71 3.06 3h3bD1 ASP 207 HB3 0.11 -0.03 0.19 -0.04 2.70 2.93 3h3bD1 THR 208 H 0.08 0.28 0.07 -0.55 8.28 8.17 3h3bD1 THR 208 HA 0.20 0.10 0.44 -0.75 4.39 4.39 3h3bD1 THR 208 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 3h3bD1 THR 208 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.18 3h3bD1 SER 209 H 0.00 0.07 -0.11 -0.55 8.46 7.87 3h3bD1 SER 209 HA -0.03 0.15 0.47 -0.75 4.49 4.33 3h3bD1 SER 209 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 3h3bD1 SER 209 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 3h3bD1 SER 210 H -0.09 0.09 -0.35 -0.55 8.46 7.57 3h3bD1 SER 210 HA -0.10 0.25 0.89 -0.75 4.49 4.77 3h3bD1 SER 210 HB2 -0.07 0.04 0.11 -0.04 3.95 4.00 3h3bD1 SER 210 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.76 3h3bD1 SER 211 H -0.33 0.14 -0.20 -0.55 8.46 7.52 3h3bD1 SER 211 HA -1.68 -0.01 0.35 -0.75 4.49 2.40 3h3bD1 SER 211 HB2 -0.37 0.21 0.09 -0.04 3.95 3.84 3h3bD1 SER 211 HB3 -0.60 -0.05 0.28 -0.04 3.93 3.52 3h3bD1 THR 212 H -0.50 0.35 0.03 -0.55 8.28 7.61 3h3bD1 THR 212 HA -0.36 0.35 1.13 -0.75 4.39 4.76 3h3bD1 THR 212 HB -0.22 -0.13 -0.02 -0.04 4.32 3.91 3h3bD1 THR 212 HG23 -0.63 0.01 -0.22 -0.04 1.22 0.34 3h3bD1 ALA 213 H -0.16 0.73 0.36 -0.55 8.40 8.78 3h3bD1 ALA 213 HA 0.13 0.15 1.07 -0.75 4.34 4.93 3h3bD1 ALA 213 HB3 0.24 0.01 0.04 -0.04 1.41 1.65 3h3bD1 PHE 214 H 0.32 0.82 0.41 -0.55 8.34 9.35 3h3bD1 PHE 214 HA 0.13 0.36 1.10 -0.75 4.62 5.45 3h3bD1 PHE 214 HB2 0.03 -0.09 -0.00 -0.04 3.15 3.05 3h3bD1 PHE 214 HB3 -0.02 0.03 -0.03 -0.04 3.06 2.99 3h3bD1 PHE 214 HD2 0.04 0.05 -0.30 -0.04 7.28 7.03 3h3bD1 PHE 214 HE2 0.01 -0.03 -0.16 -0.04 7.38 7.16 3h3bD1 PHE 214 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.14 3h3bD1 MET 215 H -0.21 0.57 0.26 -0.55 8.47 8.53 3h3bD1 MET 215 HA -0.24 0.30 0.72 -0.75 4.52 4.54 3h3bD1 MET 215 HB2 -2.26 0.02 -0.09 -0.04 2.15 -0.22 3h3bD1 MET 215 HB3 -1.47 -0.05 0.03 -0.04 2.03 0.50 3h3bD1 MET 215 HG2 -0.44 0.01 -0.46 -0.04 2.63 1.70 3h3bD1 MET 215 HG3 -0.29 -0.01 -0.13 -0.04 2.56 2.09 3h3bD1 MET 215 HE3 -0.40 -0.00 -0.16 -0.04 2.10 1.51 3h3bD1 GLN 216 H -0.15 0.62 0.26 -0.55 8.47 8.65 3h3bD1 GLN 216 HA -0.14 0.30 1.13 -0.75 4.36 4.90 3h3bD1 GLN 216 HB2 -0.09 -0.06 -0.00 -0.04 2.15 1.95 3h3bD1 GLN 216 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 3h3bD1 GLN 216 HG2 -0.10 -0.00 -0.29 -0.04 2.40 1.96 3h3bD1 GLN 216 HG3 -0.09 0.08 -0.14 -0.04 2.39 2.20 3h3bD1 GLN 216 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.74 3h3bD1 GLN 216 HE22 -0.08 0.01 -0.15 -0.04 7.69 7.43 3h3bD1 LEU 217 H -0.16 0.63 0.33 -0.55 8.37 8.62 3h3bD1 LEU 217 HA -0.14 0.43 1.00 -0.75 4.35 4.88 3h3bD1 LEU 217 HB2 -0.17 -0.10 0.14 -0.04 1.64 1.46 3h3bD1 LEU 217 HB3 -0.12 0.06 -0.01 -0.04 1.64 1.52 3h3bD1 LEU 217 HG -0.36 -0.06 -0.26 -0.04 1.64 0.92 3h3bD1 LEU 217 HD13 -0.73 -0.00 -0.09 -0.04 0.93 0.06 3h3bD1 LEU 217 HD23 -0.21 0.02 -0.15 -0.04 0.89 0.50 3h3bD1 ASN 218 H -0.10 0.55 0.17 -0.55 8.53 8.60 3h3bD1 ASN 218 HA -0.06 0.09 0.99 -0.75 4.76 5.03 3h3bD1 ASN 218 HB2 -0.06 -0.04 0.02 -0.04 2.88 2.76 3h3bD1 ASN 218 HB3 -0.08 -0.06 -0.08 -0.04 2.79 2.52 3h3bD1 ASN 218 HD21 -0.09 0.14 -0.14 -0.04 7.03 6.90 3h3bD1 ASN 218 HD22 -0.07 -0.03 -0.26 -0.04 7.74 7.34 3h3bD1 SER 219 H -0.04 0.16 0.01 -0.55 8.46 8.04 3h3bD1 SER 219 HA -0.03 0.06 0.28 -0.75 4.49 4.04 3h3bD1 SER 219 HB2 -0.04 0.17 0.06 -0.04 3.95 4.10 3h3bD1 SER 219 HB3 -0.03 -0.06 0.16 -0.04 3.93 3.96 3h3bD1 LEU 220 H -0.02 0.55 -0.15 -0.55 8.37 8.21 3h3bD1 LEU 220 HA -0.00 0.08 0.18 -0.75 4.35 3.85 3h3bD1 LEU 220 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.58 3h3bD1 LEU 220 HB3 0.01 -0.03 -0.26 -0.04 1.64 1.31 3h3bD1 LEU 220 HG -0.00 -0.04 -0.25 -0.04 1.64 1.31 3h3bD1 LEU 220 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.64 3h3bD1 LEU 220 HD23 -0.04 0.03 -0.29 -0.04 0.89 0.55 3h3bD1 THR 221 H 0.02 0.18 0.17 -0.55 8.28 8.10 3h3bD1 THR 221 HA 0.01 0.18 0.65 -0.75 4.39 4.47 3h3bD1 THR 221 HB 0.01 -0.07 0.19 -0.04 4.32 4.41 3h3bD1 THR 221 HG23 -0.00 0.08 -0.06 -0.04 1.22 1.20 3h3bD1 SER 222 H 0.01 0.20 0.12 -0.55 8.46 8.25 3h3bD1 SER 222 HA 0.03 0.19 0.49 -0.75 4.49 4.45 3h3bD1 SER 222 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 3h3bD1 SER 222 HB3 0.01 0.09 0.15 -0.04 3.93 4.15 3h3bD1 GLU 223 H 0.02 0.01 -0.34 -0.55 8.60 7.74 3h3bD1 GLU 223 HA 0.03 0.16 0.46 -0.75 4.29 4.19 3h3bD1 GLU 223 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.05 3h3bD1 GLU 223 HB3 0.02 0.06 0.08 -0.04 1.99 2.12 3h3bD1 GLU 223 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3h3bD1 GLU 223 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3h3bD1 ASP 224 H 0.06 0.34 -0.41 -0.55 8.40 7.84 3h3bD1 ASP 224 HA 0.17 0.16 0.61 -0.75 4.63 4.82 3h3bD1 ASP 224 HB2 0.07 0.07 0.01 -0.04 2.71 2.82 3h3bD1 ASP 224 HB3 0.14 0.00 0.02 -0.04 2.70 2.83 3h3bD1 SER 225 H 0.07 0.25 -0.37 -0.55 8.46 7.85 3h3bD1 SER 225 HA 0.10 0.22 0.60 -0.75 4.49 4.66 3h3bD1 SER 225 HB2 0.04 0.17 0.25 -0.04 3.95 4.37 3h3bD1 SER 225 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 3h3bD1 ALA 226 H 0.07 0.55 0.46 -0.55 8.40 8.94 3h3bD1 ALA 226 HA -0.07 -0.01 0.43 -0.75 4.34 3.94 3h3bD1 ALA 226 HB3 -0.31 0.06 -0.16 -0.04 1.41 0.97 3h3bD1 VAL 227 H -0.15 0.51 0.30 -0.55 8.24 8.35 3h3bD1 VAL 227 HA -0.09 0.24 1.11 -0.75 4.13 4.63 3h3bD1 VAL 227 HB -0.08 0.05 0.15 -0.04 2.12 2.20 3h3bD1 VAL 227 HG13 -0.43 -0.01 -0.27 -0.04 0.97 0.23 3h3bD1 VAL 227 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.80 3h3bD1 TYR 228 H 0.03 0.73 0.34 -0.55 8.29 8.84 3h3bD1 TYR 228 HA 0.07 0.34 1.13 -0.75 4.56 5.34 3h3bD1 TYR 228 HB2 0.07 -0.01 0.11 -0.04 3.06 3.19 3h3bD1 TYR 228 HB3 0.21 -0.02 -0.04 -0.04 2.98 3.09 3h3bD1 TYR 228 HD2 0.03 0.05 -0.10 -0.04 7.15 7.08 3h3bD1 TYR 228 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 3h3bD1 TYR 229 H 0.35 0.71 0.35 -0.55 8.29 9.15 3h3bD1 TYR 229 HA 0.12 0.07 0.96 -0.75 4.56 4.95 3h3bD1 TYR 229 HB2 0.19 -0.06 -0.01 -0.04 3.06 3.15 3h3bD1 TYR 229 HB3 0.21 0.07 -0.08 -0.04 2.98 3.14 3h3bD1 TYR 229 HD2 0.22 0.06 -0.21 -0.04 7.15 7.17 3h3bD1 TYR 229 HE2 0.03 0.07 -0.23 -0.04 6.85 6.68 3h3bD1 CYS 230 H -0.15 0.10 0.17 -0.55 8.50 8.06 3h3bD1 CYS 230 HA -1.16 0.44 0.95 -0.75 4.58 4.06 3h3bD1 CYS 230 HB2 -1.02 0.03 0.00 -0.04 2.97 1.94 3h3bD1 CYS 230 HB3 -2.00 0.02 -0.03 -0.04 2.97 0.92 3h3bD1 VAL 231 H -0.62 0.57 0.23 -0.55 8.24 7.87 3h3bD1 VAL 231 HA -0.40 0.32 1.01 -0.75 4.13 4.30 3h3bD1 VAL 231 HB -0.56 -0.10 -0.16 -0.04 2.12 1.27 3h3bD1 VAL 231 HG13 -1.16 0.03 -0.37 -0.04 0.97 -0.57 3h3bD1 VAL 231 HG23 -1.20 0.03 -0.47 -0.04 0.95 -0.73 3h3bD1 ARG 232 H -0.18 0.65 0.27 -0.55 8.46 8.65 3h3bD1 ARG 232 HA -0.11 0.36 0.82 -0.75 4.34 4.65 3h3bD1 ARG 232 HB2 -0.18 0.02 0.08 -0.04 1.90 1.78 3h3bD1 ARG 232 HB3 -0.13 -0.17 0.14 -0.04 1.80 1.60 3h3bD1 ARG 232 HG2 -0.16 0.04 -0.05 -0.04 1.67 1.46 3h3bD1 ARG 232 HG3 -0.27 0.04 0.01 -0.04 1.67 1.42 3h3bD1 ARG 232 HD2 -2.08 -0.02 -0.13 -0.04 3.22 0.94 3h3bD1 ARG 232 HD3 -1.24 0.01 -0.10 -0.04 3.22 1.85 3h3bD1 SER 233 H 0.07 0.46 0.36 -0.55 8.46 8.81 3h3bD1 SER 233 HA 0.04 0.23 0.37 -0.75 4.49 4.37 3h3bD1 SER 233 HB2 0.04 0.35 -0.23 -0.04 3.95 4.07 3h3bD1 SER 233 HB3 0.09 -0.11 -0.23 -0.04 3.93 3.64 3h3bD1 GLY 234 H 0.06 0.66 0.06 -0.55 8.43 8.66 3h3bD1 GLY 234 HA2 0.04 0.11 0.94 -0.51 4.01 4.59 3h3bD1 GLY 234 HA3 -0.00 -0.06 0.30 -0.51 4.01 3.74 3h3bD1 ASN 235 H -0.13 0.13 0.08 -0.55 8.53 8.06 3h3bD1 ASN 235 HA -0.16 0.22 0.78 -0.75 4.76 4.85 3h3bD1 ASN 235 HB2 -0.17 0.00 0.04 -0.04 2.88 2.71 3h3bD1 ASN 235 HB3 -0.74 -0.06 0.07 -0.04 2.79 2.02 3h3bD1 ASN 235 HD21 -0.22 0.03 -0.07 -0.04 7.03 6.73 3h3bD1 ASN 235 HD22 -0.28 0.05 0.04 -0.04 7.74 7.51 3h3bD1 TYR 236 H -0.30 0.15 0.11 -0.55 8.29 7.70 3h3bD1 TYR 236 HA 0.13 0.08 0.33 -0.75 4.56 4.34 3h3bD1 TYR 236 HB2 0.06 0.05 0.02 -0.04 3.06 3.15 3h3bD1 TYR 236 HB3 0.03 0.03 0.18 -0.04 2.98 3.17 3h3bD1 TYR 236 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 3h3bD1 TYR 236 HE2 0.02 0.03 -0.00 -0.04 6.85 6.85 3h3bD1 GLU 237 H 0.24 0.14 0.18 -0.55 8.60 8.62 3h3bD1 GLU 237 HA 0.28 0.06 0.39 -0.75 4.29 4.27 3h3bD1 GLU 237 HB2 0.14 0.01 0.09 -0.04 2.09 2.29 3h3bD1 GLU 237 HB3 0.17 0.05 0.10 -0.04 1.99 2.27 3h3bD1 GLU 237 HG2 0.01 -0.07 0.11 -0.04 2.34 2.35 3h3bD1 GLU 237 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 3h3bD1 GLU 238 H 0.24 0.35 -0.36 -0.55 8.60 8.28 3h3bD1 GLU 238 HA 0.10 0.17 0.70 -0.75 4.29 4.50 3h3bD1 GLU 238 HB2 0.14 0.11 0.08 -0.04 2.09 2.37 3h3bD1 GLU 238 HB3 0.15 -0.05 0.14 -0.04 1.99 2.19 3h3bD1 GLU 238 HG2 0.12 0.05 -0.04 -0.04 2.34 2.43 3h3bD1 GLU 238 HG3 0.15 -0.07 -0.09 -0.04 2.34 2.29 3h3bD1 TYR 239 H 0.37 0.37 -0.55 -0.55 8.29 7.94 3h3bD1 TYR 239 HA -0.02 0.20 -0.01 -0.75 4.56 3.98 3h3bD1 TYR 239 HB2 0.29 0.29 -0.01 -0.04 3.06 3.58 3h3bD1 TYR 239 HB3 -0.31 -0.08 -0.09 -0.04 2.98 2.46 3h3bD1 TYR 239 HD2 -0.06 -0.06 -0.16 -0.04 7.15 6.82 3h3bD1 TYR 239 HE2 0.15 0.01 -0.02 -0.04 6.85 6.94 3h3bD1 ALA 240 H -0.56 0.04 -0.37 -0.55 8.40 6.96 3h3bD1 ALA 240 HA -1.06 0.06 0.32 -0.75 4.34 2.90 3h3bD1 ALA 240 HB3 -1.06 -0.00 -0.08 -0.04 1.41 0.23 3h3bD1 MET 241 H -0.24 0.05 0.01 -0.55 8.47 7.74 3h3bD1 MET 241 HA -0.04 0.24 0.59 -0.75 4.52 4.55 3h3bD1 MET 241 HB2 0.04 -0.05 -0.05 -0.04 2.15 2.05 3h3bD1 MET 241 HB3 -0.24 0.03 -0.25 -0.04 2.03 1.53 3h3bD1 MET 241 HG2 0.07 0.05 -0.27 -0.04 2.63 2.44 3h3bD1 MET 241 HG3 0.33 -0.04 -0.10 -0.04 2.56 2.70 3h3bD1 MET 241 HE3 0.08 -0.00 -0.19 -0.04 2.10 1.95 3h3bD1 ASP 242 H -0.06 0.54 0.25 -0.55 8.40 8.58 3h3bD1 ASP 242 HA -0.03 0.16 0.94 -0.75 4.63 4.95 3h3bD1 ASP 242 HB2 -0.40 -0.01 -0.03 -0.04 2.71 2.23 3h3bD1 ASP 242 HB3 -0.13 0.02 -0.11 -0.04 2.70 2.43 3h3bD1 TYR 243 H 0.02 0.10 0.16 -0.55 8.29 8.02 3h3bD1 TYR 243 HA 0.14 0.21 0.84 -0.75 4.56 5.00 3h3bD1 TYR 243 HB2 -0.14 -0.12 0.08 -0.04 3.06 2.84 3h3bD1 TYR 243 HB3 -0.02 0.12 -0.10 -0.04 2.98 2.93 3h3bD1 TYR 243 HD2 -0.07 0.01 -0.01 -0.04 7.15 7.04 3h3bD1 TYR 243 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.78 3h3bD1 TRP 244 H 0.47 0.27 0.21 -0.55 7.97 8.37 3h3bD1 TRP 244 HA -0.02 0.08 0.87 -0.75 4.62 4.80 3h3bD1 TRP 244 HB2 -0.03 0.16 0.09 -0.04 3.23 3.41 3h3bD1 TRP 244 HB3 -0.07 0.06 0.03 -0.04 3.23 3.21 3h3bD1 TRP 244 HD1 -0.01 0.09 -0.22 -0.04 7.22 7.03 3h3bD1 TRP 244 HE1 -0.12 0.00 -0.38 -0.04 10.20 9.66 3h3bD1 TRP 244 HE3 -0.59 0.03 -0.12 -0.04 7.59 6.87 3h3bD1 TRP 244 HZ2 -0.54 -0.02 -0.25 -0.04 7.44 6.60 3h3bD1 TRP 244 HZ3 -0.46 -0.03 -0.18 -0.04 7.13 6.43 3h3bD1 TRP 244 HH2 -0.39 -0.02 -0.21 -0.04 7.19 6.54 3h3bD1 GLY 245 H 0.14 0.49 0.33 -0.55 8.43 8.85 3h3bD1 GLY 245 HA2 0.11 0.25 0.79 -0.51 4.01 4.65 3h3bD1 GLY 245 HA3 0.10 -0.12 0.45 -0.51 4.01 3.92 3h3bD1 GLN 246 H 0.10 0.16 0.29 -0.55 8.47 8.47 3h3bD1 GLN 246 HA 0.17 0.12 0.54 -0.75 4.36 4.44 3h3bD1 GLN 246 HB2 0.07 0.00 0.18 -0.04 2.15 2.37 3h3bD1 GLN 246 HB3 0.07 -0.01 0.20 -0.04 2.02 2.25 3h3bD1 GLN 246 HG2 0.04 0.28 -0.19 -0.04 2.40 2.49 3h3bD1 GLN 246 HG3 0.04 -0.03 0.05 -0.04 2.39 2.40 3h3bD1 GLN 246 HE21 0.03 0.19 0.20 -0.04 6.97 7.35 3h3bD1 GLN 246 HE22 0.03 0.01 0.03 -0.04 7.69 7.71 3h3bD1 GLY 247 H 0.09 -0.12 -0.24 -0.55 8.43 7.62 3h3bD1 GLY 247 HA2 -0.37 0.11 0.32 -0.51 4.01 3.56 3h3bD1 GLY 247 HA3 -0.41 0.15 0.56 -0.51 4.01 3.80 3h3bD1 THR 248 H -0.11 0.64 0.29 -0.55 8.28 8.55 3h3bD1 THR 248 HA 0.01 0.20 0.84 -0.75 4.39 4.69 3h3bD1 THR 248 HB 0.13 -0.08 0.14 -0.04 4.32 4.46 3h3bD1 THR 248 HG23 0.06 0.03 -0.21 -0.04 1.22 1.05 3h3bD1 SER 249 H 0.01 0.17 0.08 -0.55 8.46 8.18 3h3bD1 SER 249 HA 0.02 0.14 0.76 -0.75 4.49 4.65 3h3bD1 SER 249 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 3h3bD1 SER 249 HB3 0.02 -0.08 0.16 -0.04 3.93 3.99 3h3bD1 VAL 250 H 0.11 0.77 0.41 -0.55 8.24 8.98 3h3bD1 VAL 250 HA 0.07 0.16 1.04 -0.75 4.13 4.65 3h3bD1 VAL 250 HB 0.39 0.10 0.20 -0.04 2.12 2.77 3h3bD1 VAL 250 HG13 0.05 -0.04 -0.23 -0.04 0.97 0.72 3h3bD1 VAL 250 HG23 0.08 0.00 -0.18 -0.04 0.95 0.82 3h3bD1 THR 251 H 0.04 0.82 0.32 -0.55 8.28 8.92 3h3bD1 THR 251 HA 0.04 0.12 0.94 -0.75 4.39 4.74 3h3bD1 THR 251 HB 0.02 -0.05 0.15 -0.04 4.32 4.41 3h3bD1 THR 251 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 3h3bD1 VAL 252 H 0.04 0.23 0.09 -0.55 8.24 8.04 3h3bD1 VAL 252 HA 0.02 0.31 0.87 -0.75 4.13 4.57 3h3bD1 VAL 252 HB 0.03 -0.02 -0.25 -0.04 2.12 1.84 3h3bD1 VAL 252 HG13 0.01 -0.00 -0.68 -0.04 0.97 0.26 3h3bD1 VAL 252 HG23 0.04 0.00 -0.42 -0.04 0.95 0.53 3h3bD1 SER 253 H 0.01 0.74 0.19 -0.55 8.46 8.86 3h3bD1 SER 253 HA 0.01 0.22 0.71 -0.75 4.49 4.68 3h3bD1 SER 253 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 3h3bD1 SER 253 HB3 0.01 0.03 -0.10 -0.04 3.93 3.83